 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Trans_Neu_CuCl.com
 Output=ala_RS_Trans_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-16777.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     16778.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 1-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Jul  1 10:02:01 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 ---------------------
 Ala_RS_Trans_Neu_CuCl
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.13557   1.51107  -0.29539 
 C                    -2.7157    0.32381  -1.03885 
 C                    -3.87479  -0.27151  -0.24227 
 H                    -3.52444  -0.65902   0.70681 
 H                    -4.31932  -1.07927  -0.81251 
 H                    -4.64446   0.46874  -0.06018 
 N                    -1.65581  -0.67335  -1.25673 
 H                    -3.0862    0.67757  -1.99616 
 H                    -1.24739  -0.54077  -2.1702 
 H                    -2.05961  -1.59736  -1.26032 
 O                    -2.82777   2.62576  -0.29316 
 H                    -3.612     2.58452  -0.84 
 O                    -1.09613   1.45461   0.30801 
 H                     4.19622   0.3547    1.70812 
 C                     3.88487   0.77534   0.75943 
 O                     1.09263   0.28119  -1.45395 
 H                     1.82044  -1.01518   1.71559 
 H                     3.5194    1.78188   0.92968 
 H                     4.76841   0.81955   0.1306 
 C                     2.26699   0.37071  -1.17467 
 H                     1.48711   0.57533   1.58211 
 N                     1.6436   -0.27925   1.05084 
 C                     2.79849  -0.10841   0.16208 
 H                     3.99583   0.89559  -1.74443 
 O                     3.0946    0.84877  -2.06209 
 H                     3.20542  -1.09509  -0.04667 
 Cu                   -0.07022  -0.65285   0.03869 
 Cl                   -1.07744  -1.82717   1.76973 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14          12           1          16           1          63          35
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           2           0           1           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Thu Jul  1 10:02:01 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5162         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3121         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2032         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5272         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4715         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0858         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0834         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0841         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0833         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0094         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0084         calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 2.0476         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9569         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.0835         calculate D2E/DX2 analytically  !
 ! R15   R(15,18)                1.0843         calculate D2E/DX2 analytically  !
 ! R16   R(15,19)                1.0854         calculate D2E/DX2 analytically  !
 ! R17   R(15,23)                1.5225         calculate D2E/DX2 analytically  !
 ! R18   R(16,20)                1.2104         calculate D2E/DX2 analytically  !
 ! R19   R(17,22)                1.0074         calculate D2E/DX2 analytically  !
 ! R20   R(20,23)                1.5162         calculate D2E/DX2 analytically  !
 ! R21   R(20,25)                1.3042         calculate D2E/DX2 analytically  !
 ! R22   R(21,22)                1.0184         calculate D2E/DX2 analytically  !
 ! R23   R(22,23)                1.4673         calculate D2E/DX2 analytically  !
 ! R24   R(22,27)                2.0251         calculate D2E/DX2 analytically  !
 ! R25   R(23,26)                1.0875         calculate D2E/DX2 analytically  !
 ! R26   R(24,25)                0.9567         calculate D2E/DX2 analytically  !
 ! R27   R(27,28)                2.3216         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             117.659          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             122.6633         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            119.6531         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              109.8689         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              109.1264         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              107.9248         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              111.0846         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.1417         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              109.6357         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              110.5441         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              109.1045         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              111.133          calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              109.0807         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              109.083          calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              107.8324         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.6607         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             109.4541         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,27)             117.2141         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.2105         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,27)             104.9456         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,27)            108.7544         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.2499         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,18)           108.6493         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,19)           106.8093         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,23)           108.8586         calculate D2E/DX2 analytically  !
 ! A26   A(18,15,19)           109.1196         calculate D2E/DX2 analytically  !
 ! A27   A(18,15,23)           111.0959         calculate D2E/DX2 analytically  !
 ! A28   A(19,15,23)           112.1596         calculate D2E/DX2 analytically  !
 ! A29   A(16,20,23)           121.3418         calculate D2E/DX2 analytically  !
 ! A30   A(16,20,25)           119.063          calculate D2E/DX2 analytically  !
 ! A31   A(23,20,25)           119.5555         calculate D2E/DX2 analytically  !
 ! A32   A(17,22,21)           107.2043         calculate D2E/DX2 analytically  !
 ! A33   A(17,22,23)           110.2798         calculate D2E/DX2 analytically  !
 ! A34   A(17,22,27)           110.0964         calculate D2E/DX2 analytically  !
 ! A35   A(21,22,23)           109.8312         calculate D2E/DX2 analytically  !
 ! A36   A(21,22,27)           106.589          calculate D2E/DX2 analytically  !
 ! A37   A(23,22,27)           112.6343         calculate D2E/DX2 analytically  !
 ! A38   A(15,23,20)           114.3687         calculate D2E/DX2 analytically  !
 ! A39   A(15,23,22)           113.0519         calculate D2E/DX2 analytically  !
 ! A40   A(15,23,26)           109.5692         calculate D2E/DX2 analytically  !
 ! A41   A(20,23,22)           107.1519         calculate D2E/DX2 analytically  !
 ! A42   A(20,23,26)           104.3965         calculate D2E/DX2 analytically  !
 ! A43   A(22,23,26)           107.7673         calculate D2E/DX2 analytically  !
 ! A44   A(20,25,24)           112.9405         calculate D2E/DX2 analytically  !
 ! A45   A(7,27,28)             97.51           calculate D2E/DX2 analytically  !
 ! A46   A(22,27,28)            95.0376         calculate D2E/DX2 analytically  !
 ! A47   L(7,27,22,28,-1)      192.5475         calculate D2E/DX2 analytically  !
 ! A48   L(7,27,22,28,-2)      184.2746         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -74.1233         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           163.8583         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            44.7807         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           104.061          calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -17.9573         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)          -137.035          calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -4.9585         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         176.8003         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)            -63.5339         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,5)            176.5154         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,6)             57.7429         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,3,4)             57.3115         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,3,5)            -62.6392         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,6)            178.5883         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,3,4)            178.3126         calculate D2E/DX2 analytically  !
 ! D16   D(8,2,3,5)             58.3619         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,6)            -60.4106         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,9)            -94.8903         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,10)           148.9678         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,27)            24.5611         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,9)            143.8278         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,10)            27.6859         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,27)           -96.7207         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,9)             23.1177         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,10)           -93.0242         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,27)           142.5692         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,28)           80.8704         calculate D2E/DX2 analytically  !
 ! D28   D(9,7,27,28)         -157.2023         calculate D2E/DX2 analytically  !
 ! D29   D(10,7,27,28)         -43.8878         calculate D2E/DX2 analytically  !
 ! D30   D(14,15,23,20)        179.8624         calculate D2E/DX2 analytically  !
 ! D31   D(14,15,23,22)         56.8652         calculate D2E/DX2 analytically  !
 ! D32   D(14,15,23,26)        -63.3491         calculate D2E/DX2 analytically  !
 ! D33   D(18,15,23,20)         60.2612         calculate D2E/DX2 analytically  !
 ! D34   D(18,15,23,22)        -62.7361         calculate D2E/DX2 analytically  !
 ! D35   D(18,15,23,26)        177.0497         calculate D2E/DX2 analytically  !
 ! D36   D(19,15,23,20)        -62.1633         calculate D2E/DX2 analytically  !
 ! D37   D(19,15,23,22)        174.8394         calculate D2E/DX2 analytically  !
 ! D38   D(19,15,23,26)         54.6252         calculate D2E/DX2 analytically  !
 ! D39   D(16,20,23,15)       -141.7681         calculate D2E/DX2 analytically  !
 ! D40   D(16,20,23,22)        -15.6347         calculate D2E/DX2 analytically  !
 ! D41   D(16,20,23,26)         98.503          calculate D2E/DX2 analytically  !
 ! D42   D(25,20,23,15)         40.5461         calculate D2E/DX2 analytically  !
 ! D43   D(25,20,23,22)        166.6795         calculate D2E/DX2 analytically  !
 ! D44   D(25,20,23,26)        -79.1828         calculate D2E/DX2 analytically  !
 ! D45   D(16,20,25,24)        178.9396         calculate D2E/DX2 analytically  !
 ! D46   D(23,20,25,24)         -3.3216         calculate D2E/DX2 analytically  !
 ! D47   D(17,22,23,15)        -83.6253         calculate D2E/DX2 analytically  !
 ! D48   D(17,22,23,20)        149.4605         calculate D2E/DX2 analytically  !
 ! D49   D(17,22,23,26)         37.6133         calculate D2E/DX2 analytically  !
 ! D50   D(21,22,23,15)         34.3094         calculate D2E/DX2 analytically  !
 ! D51   D(21,22,23,20)        -92.6048         calculate D2E/DX2 analytically  !
 ! D52   D(21,22,23,26)        155.548          calculate D2E/DX2 analytically  !
 ! D53   D(27,22,23,15)        152.9428         calculate D2E/DX2 analytically  !
 ! D54   D(27,22,23,20)         26.0285         calculate D2E/DX2 analytically  !
 ! D55   D(27,22,23,26)        -85.8186         calculate D2E/DX2 analytically  !
 ! D56   D(17,22,27,28)         29.3307         calculate D2E/DX2 analytically  !
 ! D57   D(21,22,27,28)        -86.6221         calculate D2E/DX2 analytically  !
 ! D58   D(23,22,27,28)        152.8646         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    143 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 10:02:01 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.135570    1.511070   -0.295390
      2          6           0       -2.715700    0.323810   -1.038850
      3          6           0       -3.874790   -0.271510   -0.242270
      4          1           0       -3.524440   -0.659020    0.706810
      5          1           0       -4.319320   -1.079270   -0.812510
      6          1           0       -4.644460    0.468740   -0.060180
      7          7           0       -1.655810   -0.673350   -1.256730
      8          1           0       -3.086200    0.677570   -1.996160
      9          1           0       -1.247390   -0.540770   -2.170200
     10          1           0       -2.059610   -1.597360   -1.260320
     11          8           0       -2.827770    2.625760   -0.293160
     12          1           0       -3.612000    2.584520   -0.840000
     13          8           0       -1.096130    1.454610    0.308010
     14          1           0        4.196220    0.354700    1.708120
     15          6           0        3.884870    0.775340    0.759430
     16          8           0        1.092630    0.281190   -1.453950
     17          1           0        1.820440   -1.015180    1.715590
     18          1           0        3.519400    1.781880    0.929680
     19          1           0        4.768410    0.819550    0.130600
     20          6           0        2.266990    0.370710   -1.174670
     21          1           0        1.487110    0.575330    1.582110
     22          7           0        1.643600   -0.279250    1.050840
     23          6           0        2.798490   -0.108410    0.162080
     24          1           0        3.995830    0.895590   -1.744430
     25          8           0        3.094600    0.848770   -2.062090
     26          1           0        3.205420   -1.095090   -0.046670
     27         29           0       -0.070220   -0.652850    0.038690
     28         17           0       -1.077440   -1.827170    1.769730
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516202   0.000000
     3  C    2.491044   1.527231   0.000000
     4  H    2.764535   2.160404   1.083357   0.000000
     5  H    3.427249   2.142769   1.084093   1.765440   0.000000
     6  H    2.726959   2.167698   1.083291   1.764812   1.751585
     7  N    2.434345   1.471450   2.472747   2.710622   2.730639
     8  H    2.119207   1.085753   2.144471   3.047060   2.451142
     9  H    2.917846   2.045333   3.269961   3.670984   3.401479
    10  H    3.255641   2.042155   2.467627   2.625987   2.361195
    11  O    1.312128   2.422310   3.081074   3.503579   4.027616
    12  H    1.904925   2.440021   2.929718   3.594557   3.731543
    13  O    1.203210   2.390763   3.317115   3.243942   4.250302
    14  H    6.741128   7.437838   8.326906   7.851041   8.995792
    15  C    6.156268   6.856035   7.893771   7.547055   8.556828
    16  O    3.643644   3.831123   5.142850   5.183649   5.617072
    17  H    5.106466   5.473244   6.068106   5.450893   6.640184
    18  H    5.792480   6.699071   7.762984   7.458106   8.524490
    19  H    6.951590   7.591131   8.719768   8.443314   9.331764
    20  C    4.632072   4.984761   6.245260   6.175838   6.753746
    21  H    4.186219   4.959466   5.726733   5.235017   6.495116
    22  N    4.393143   4.871753   5.667876   5.193382   6.298295
    23  C    5.213151   5.659977   6.687508   6.370192   7.249525
    24  H    6.330292   6.772696   8.097238   8.061008   8.597108
    25  O    5.560085   5.923022   7.289662   7.331571   7.761765
    26  H    5.948118   6.169065   7.130632   6.785934   7.563628
    27  Cu   3.009955   3.018861   3.833942   3.518246   4.354449
    28  Cl   4.065490   3.898555   3.780660   2.912419   4.211544
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415865   0.000000
     8  H    2.493953   2.101846   0.000000
     9  H    4.124485   1.009362   2.212660   0.000000
    10  H    3.520022   1.008396   2.602048   1.613681   0.000000
    11  O    2.829731   3.631265   2.600469   4.005970   4.400024
    12  H    2.480044   3.822834   2.291207   4.138629   4.480480
    13  O    3.701101   2.699975   3.142192   3.185270   3.564053
    14  H    9.016513   6.640292   8.176771   6.743599   7.194274
    15  C    8.574103   6.071469   7.496576   6.054335   6.711627
    16  O    5.906943   2.916156   4.232461   2.581536   3.674651
    17  H    6.866608   4.586485   6.381035   4.973531   4.924405
    18  H    8.327831   6.131178   7.308488   6.142169   6.880459
    19  H    9.421337   6.739736   8.138683   6.582857   7.375498
    20  C    7.001417   4.060191   5.424542   3.764670   4.753957
    21  H    6.348593   4.415446   5.807722   4.775249   5.037779
    22  N    6.429118   4.045528   5.707076   4.336048   4.559895
    23  C    7.468601   4.708818   6.317067   4.689948   5.276488
    24  H    8.813258   5.885615   7.089855   5.453051   6.566393
    25  O    8.002819   5.052905   6.183522   4.560196   5.761273
    26  H    8.004147   5.027292   6.821094   4.964289   5.426395
    27  Cu   4.710776   2.047591   3.873857   2.505491   2.556795
    28  Cl   4.619892   3.290178   4.948815   4.148103   3.193536
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956949   0.000000
    13  O    2.175218   2.987344   0.000000
    14  H    7.648482   8.510776   5.583823   0.000000
    15  C    7.042126   7.876190   5.047331   1.083462   0.000000
    16  O    4.713171   5.274069   3.045010   4.431293   3.597199
    17  H    6.236776   7.000020   4.072778   2.742436   2.895181
    18  H    6.518745   7.391405   4.668693   1.760936   1.084286
    19  H    7.819458   8.619075   5.901492   1.741280   1.085368
    20  C    5.640824   6.290905   3.831939   3.468813   2.553821
    21  H    5.132162   5.992027   3.011577   2.720999   2.542845
    22  N    5.498961   6.276766   3.326287   2.711047   2.494067
    23  C    6.271980   7.024985   4.199094   2.135032   1.522519
    24  H    7.187572   7.845352   5.518430   3.500403   2.509200
    25  O    6.431273   7.034544   4.852487   3.958807   2.931023
    26  H    7.092592   7.787562   5.012993   2.482512   2.147081
    27  Cu   4.296916   4.878203   2.359325   4.690913   4.266372
    28  Cl   5.210351   5.718190   3.592639   5.707525   5.693706
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.500895   0.000000
    18  H    3.717926   3.365660   0.000000
    19  H    4.038810   3.816930   1.767663   0.000000
    20  C    1.210427   3.236310   2.826344   2.856972   0.000000
    21  H    3.075678   1.630536   2.451863   3.596311   2.872267
    22  N    2.625192   1.007352   2.789545   3.437825   2.400824
    23  C    2.381869   2.047488   2.163820   2.177771   1.516228
    24  H    2.981683   4.511663   2.857159   2.029384   1.894469
    25  O    2.167917   4.400984   3.162568   2.758692   1.304222
    26  H    2.887640   2.242792   3.054308   2.477944   2.074031
    27  Cu   2.110124   2.553012   4.427996   5.058532   2.825326
    28  Cl   4.421142   3.009978   5.904394   6.623129   4.968438
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.018354   0.000000
    23  C    2.050293   1.467260   0.000000
    24  H    4.178769   3.837547   2.465039   0.000000
    25  O    3.992366   3.614991   2.439428   0.956721   0.000000
    26  H    2.897554   2.075911   1.087523   2.733120   2.802283
    27  Cu   2.513135   2.025143   2.922522   4.702121   4.084633
    28  Cl   3.519108   3.211996   4.534480   6.745429   6.264936
                   26         27         28
    26  H    0.000000
    27  Cu   3.306460   0.000000
    28  Cl   4.709367   2.321641   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.003938   -1.309564    0.786162
      2          6           0        2.576552   -0.905138   -0.558242
      3          6           0        3.756374    0.043270   -0.355814
      4          1           0        3.428894    0.962373    0.115001
      5          1           0        4.194417    0.275480   -1.319896
      6          1           0        4.524501   -0.413962    0.256101
      7          7           0        1.519326   -0.270916   -1.361487
      8          1           0        2.924240   -1.804404   -1.057534
      9          1           0        1.090768   -0.959038   -1.962852
     10          1           0        1.929443    0.419556   -1.971336
     11          8           0        2.688181   -2.166427    1.506770
     12          1           0        3.460948   -2.506584    1.056353
     13          8           0        0.977906   -0.853593    1.218671
     14          1           0       -4.275809    0.994032    1.623440
     15          6           0       -3.987544    0.050810    1.174970
     16          8           0       -1.239308   -1.070621   -0.857130
     17          1           0       -1.890835    1.992062    0.708676
     18          1           0       -3.625638   -0.608299    1.956171
     19          1           0       -4.884466   -0.375703    0.737202
     20          6           0       -2.408102   -0.934011   -0.573600
     21          1           0       -1.571585    0.692861    1.640772
     22          7           0       -1.733261    0.997453    0.682582
     23          6           0       -2.907850    0.310696    0.133441
     24          1           0       -4.152244   -1.670284   -0.643490
     25          8           0       -3.257623   -1.859064   -0.925146
     26          1           0       -3.312158    0.930446   -0.663522
     27         29           0       -0.038634    0.588212   -0.347935
     28         17           0        1.013175    2.587578    0.187092
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7464951      0.3499460      0.2877974
 Leave Link  202 at Thu Jul  1 10:02:01 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1563.3546190316 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2142
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       6.02%
 GePol: Cavity surface area                          =    289.072 Ang**2
 GePol: Cavity volume                                =    303.923 Ang**3
 Leave Link  301 at Thu Jul  1 10:02:01 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.95D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.05D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 10:02:02 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 10:02:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04892413754    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Jul  1 10:02:04 2021, MaxMem=  4294967296 cpu:        30.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13764492.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2111.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.06D-15 for   1454    510.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2111.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.62D-12 for   2117   1559.
 E= -2745.98502366356    
 DIIS: error= 6.75D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.98502366356     IErMin= 1 ErrMin= 6.75D-02
 ErrMax= 6.75D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+01 BMatP= 1.38D+01
 IDIUse=3 WtCom= 3.25D-01 WtEn= 6.75D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.839 Goal=   None    Shift=    0.000
 Gap=     0.565 Goal=   None    Shift=    0.000
 GapD=    0.565 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=5.00D-01 MaxDP=6.95D+01              OVMax= 8.62D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.52D-01    CP:  2.46D+00
 E= -2746.52265775696     Delta-E=       -0.537634093400 Rises=F Damp=T
 DIIS: error= 3.31D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.52265775696     IErMin= 2 ErrMin= 3.31D-02
 ErrMax= 3.31D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D+00 BMatP= 1.38D+01
 IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01
 Coeff-Com:  0.250D+00 0.750D+00
 Coeff-En:   0.333D+00 0.667D+00
 Coeff:      0.277D+00 0.723D+00
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.023 Goal=   None    Shift=    0.000
 RMSDP=2.66D-01 MaxDP=4.00D+01 DE=-5.38D-01 OVMax= 7.88D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.28D-02    CP:  6.89D-01  2.65D-01
 E= -2747.52461998555     Delta-E=       -1.001962228594 Rises=F Damp=F
 DIIS: error= 8.33D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.52461998555     IErMin= 3 ErrMin= 8.33D-03
 ErrMax= 8.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-01 BMatP= 2.31D+00
 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.33D-02
 Coeff-Com:  0.105D+00 0.760D-02 0.887D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.963D-01 0.697D-02 0.897D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.10D-02 MaxDP=1.36D+00 DE=-1.00D+00 OVMax= 9.27D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.70D-03    CP:  7.10D-01  2.39D-01  1.05D+00
 E= -2747.56177892874     Delta-E=       -0.037158943185 Rises=F Damp=F
 DIIS: error= 3.82D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56177892874     IErMin= 4 ErrMin= 3.82D-03
 ErrMax= 3.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 3.10D-01
 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02
 Coeff-Com:  0.175D-01-0.304D-01 0.461D+00 0.552D+00
 Coeff-En:   0.000D+00 0.000D+00 0.211D+00 0.789D+00
 Coeff:      0.168D-01-0.293D-01 0.451D+00 0.561D+00
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.311 Goal=   None    Shift=    0.000
 RMSDP=3.04D-03 MaxDP=3.69D-01 DE=-3.72D-02 OVMax= 3.84D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.46D-03    CP:  7.13D-01  2.55D-01  1.10D+00  1.03D+00
 E= -2747.58286011957     Delta-E=       -0.021081190836 Rises=F Damp=F
 DIIS: error= 1.29D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58286011957     IErMin= 5 ErrMin= 1.29D-03
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
 Coeff-Com: -0.106D-01 0.489D-02 0.938D-01 0.215D+00 0.697D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.104D-01 0.483D-02 0.926D-01 0.212D+00 0.701D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=1.75D-03 MaxDP=2.53D-01 DE=-2.11D-02 OVMax= 2.22D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.27D-04    CP:  7.20D-01  2.63D-01  1.11D+00  1.03D+00  1.15D+00
 E= -2747.58522715993     Delta-E=       -0.002367040358 Rises=F Damp=F
 DIIS: error= 9.07D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58522715993     IErMin= 6 ErrMin= 9.07D-04
 ErrMax= 9.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.07D-03
 Coeff-Com: -0.951D-02 0.211D-01-0.319D-01-0.100D-01 0.267D+00 0.763D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.942D-02 0.210D-01-0.316D-01-0.995D-02 0.265D+00 0.765D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.35D-03 MaxDP=3.46D-01 DE=-2.37D-03 OVMax= 1.48D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.64D-04    CP:  7.30D-01  2.74D-01  1.11D+00  9.92D-01  1.36D+00
                    CP:  1.74D+00
 E= -2747.58594666412     Delta-E=       -0.000719504186 Rises=F Damp=F
 DIIS: error= 2.87D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58594666412     IErMin= 7 ErrMin= 2.87D-04
 ErrMax= 2.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 2.88D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
 Coeff-Com: -0.104D-02 0.458D-02-0.202D-01-0.366D-01-0.131D+00 0.976D-02
 Coeff-Com:  0.117D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.103D-02 0.457D-02-0.202D-01-0.365D-01-0.130D+00 0.974D-02
 Coeff:      0.117D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.55D-03 MaxDP=2.61D-01 DE=-7.20D-04 OVMax= 1.57D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.63D-04    CP:  7.37D-01  2.80D-01  1.11D+00  9.47D-01  1.42D+00
                    CP:  2.27D+00  1.63D+00
 E= -2747.58617080518     Delta-E=       -0.000224141058 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58617080518     IErMin= 8 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 3.26D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com:  0.865D-03-0.642D-03-0.366D-02-0.124D-01-0.892D-01-0.111D+00
 Coeff-Com:  0.478D+00 0.738D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.864D-03-0.642D-03-0.366D-02-0.124D-01-0.891D-01-0.111D+00
 Coeff:      0.477D+00 0.739D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.17D-04 MaxDP=5.28D-02 DE=-2.24D-04 OVMax= 5.03D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  7.37D-01  2.80D-01  1.10D+00  9.13D-01  1.40D+00
                    CP:  2.41D+00  1.87D+00  1.59D+00
 E= -2747.58621284230     Delta-E=       -0.000042037119 Rises=F Damp=F
 DIIS: error= 8.54D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58621284230     IErMin= 9 ErrMin= 8.54D-05
 ErrMax= 8.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 5.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-04-0.131D-03 0.322D-02 0.635D-02 0.340D-01 0.140D-01
 Coeff-Com: -0.228D+00-0.701D-01 0.124D+01
 Coeff:      0.499D-04-0.131D-03 0.322D-02 0.635D-02 0.340D-01 0.140D-01
 Coeff:     -0.228D+00-0.701D-01 0.124D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.94D-04 MaxDP=9.74D-02 DE=-4.20D-05 OVMax= 3.81D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.11D-05    CP:  7.35D-01  2.78D-01  1.10D+00  8.80D-01  1.34D+00
                    CP:  2.42D+00  2.03D+00  2.20D+00  2.14D+00
 E= -2747.58624259407     Delta-E=       -0.000029751776 Rises=F Damp=F
 DIIS: error= 7.41D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58624259407     IErMin=10 ErrMin= 7.41D-05
 ErrMax= 7.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-06 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-03 0.246D-03 0.223D-02 0.498D-02 0.262D-01 0.234D-01
 Coeff-Com: -0.148D+00-0.238D+00 0.426D-02 0.133D+01
 Coeff:     -0.305D-03 0.246D-03 0.223D-02 0.498D-02 0.262D-01 0.234D-01
 Coeff:     -0.148D+00-0.238D+00 0.426D-02 0.133D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.32D-04 MaxDP=3.85D-02 DE=-2.98D-05 OVMax= 4.41D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.54D-05    CP:  7.35D-01  2.78D-01  1.09D+00  8.57D-01  1.31D+00
                    CP:  2.44D+00  2.22D+00  2.61D+00  3.00D+00  2.09D+00
 E= -2747.58627016458     Delta-E=       -0.000027570508 Rises=F Damp=F
 DIIS: error= 6.04D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58627016458     IErMin=11 ErrMin= 6.04D-05
 ErrMax= 6.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-06 BMatP= 9.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.610D-04 0.214D-05-0.178D-02-0.330D-02-0.222D-01-0.742D-02
 Coeff-Com:  0.138D+00-0.172D-02-0.912D+00 0.238D+00 0.157D+01
 Coeff:     -0.610D-04 0.214D-05-0.178D-02-0.330D-02-0.222D-01-0.742D-02
 Coeff:      0.138D+00-0.172D-02-0.912D+00 0.238D+00 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.92D-04 MaxDP=4.56D-02 DE=-2.76D-05 OVMax= 6.32D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  7.33D-01  2.76D-01  1.09D+00  8.38D-01  1.28D+00
                    CP:  2.46D+00  2.41D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58629953361     Delta-E=       -0.000029369028 Rises=F Damp=F
 DIIS: error= 4.04D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58629953361     IErMin=12 ErrMin= 4.04D-05
 ErrMax= 4.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 6.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-03-0.419D-03-0.336D-02-0.612D-02-0.322D-01-0.107D-01
 Coeff-Com:  0.208D+00 0.175D+00-0.615D+00-0.977D+00 0.103D+01 0.123D+01
 Coeff:      0.227D-03-0.419D-03-0.336D-02-0.612D-02-0.322D-01-0.107D-01
 Coeff:      0.208D+00 0.175D+00-0.615D+00-0.977D+00 0.103D+01 0.123D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.99D-04 MaxDP=5.46D-02 DE=-2.94D-05 OVMax= 7.17D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  7.30D-01  2.75D-01  1.09D+00  8.25D-01  1.25D+00
                    CP:  2.46D+00  2.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.33D+00
 E= -2747.58631919525     Delta-E=       -0.000019661642 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58631919525     IErMin=13 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 4.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.175D-03-0.689D-03-0.109D-02 0.138D-02 0.812D-02
 Coeff-Com:  0.119D-01 0.372D-01 0.144D+00-0.354D+00-0.348D+00 0.374D+00
 Coeff-Com:  0.113D+01
 Coeff:      0.108D-03-0.175D-03-0.689D-03-0.109D-02 0.138D-02 0.812D-02
 Coeff:      0.119D-01 0.372D-01 0.144D+00-0.354D+00-0.348D+00 0.374D+00
 Coeff:      0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.67D-04 MaxDP=3.05D-02 DE=-1.97D-05 OVMax= 3.88D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  7.29D-01  2.74D-01  1.09D+00  8.24D-01  1.24D+00
                    CP:  2.45D+00  2.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.95D+00  1.51D+00
 E= -2747.58632338471     Delta-E=       -0.000004189461 Rises=F Damp=F
 DIIS: error= 5.17D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58632338471     IErMin=14 ErrMin= 5.17D-06
 ErrMax= 5.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 1.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.835D-05 0.588D-04 0.346D-03 0.462D-03 0.476D-02 0.230D-02
 Coeff-Com: -0.256D-01-0.172D-01 0.123D+00 0.764D-01-0.276D+00-0.121D+00
 Coeff-Com:  0.368D+00 0.865D+00
 Coeff:      0.835D-05 0.588D-04 0.346D-03 0.462D-03 0.476D-02 0.230D-02
 Coeff:     -0.256D-01-0.172D-01 0.123D+00 0.764D-01-0.276D+00-0.121D+00
 Coeff:      0.368D+00 0.865D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.74D-05 MaxDP=6.92D-03 DE=-4.19D-06 OVMax= 9.98D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  7.29D-01  2.74D-01  1.09D+00  8.24D-01  1.24D+00
                    CP:  2.45D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.62D+00  1.47D+00
 E= -2747.58632371376     Delta-E=       -0.000000329046 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58632371376     IErMin=15 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 1.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04 0.278D-04 0.317D-03 0.414D-03 0.822D-03-0.226D-02
 Coeff-Com: -0.905D-02-0.810D-02 0.166D-01 0.779D-01-0.292D-01-0.103D+00
 Coeff-Com: -0.843D-01 0.300D+00 0.840D+00
 Coeff:     -0.126D-04 0.278D-04 0.317D-03 0.414D-03 0.822D-03-0.226D-02
 Coeff:     -0.905D-02-0.810D-02 0.166D-01 0.779D-01-0.292D-01-0.103D+00
 Coeff:     -0.843D-01 0.300D+00 0.840D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=2.60D-03 DE=-3.29D-07 OVMax= 2.58D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  7.28D-01  2.74D-01  1.09D+00  8.24D-01  1.24D+00
                    CP:  2.46D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  1.69D+00  1.41D+00
 E= -2747.58632376238     Delta-E=       -0.000000048625 Rises=F Damp=F
 DIIS: error= 3.19D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58632376238     IErMin=16 ErrMin= 3.19D-06
 ErrMax= 3.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 5.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-05 0.206D-05 0.138D-04 0.355D-04-0.672D-03-0.107D-02
 Coeff-Com:  0.222D-02 0.122D-02-0.183D-01 0.446D-02 0.442D-01-0.156D-02
 Coeff-Com: -0.913D-01-0.881D-01 0.232D+00 0.917D+00
 Coeff:     -0.640D-05 0.206D-05 0.138D-04 0.355D-04-0.672D-03-0.107D-02
 Coeff:      0.222D-02 0.122D-02-0.183D-01 0.446D-02 0.442D-01-0.156D-02
 Coeff:     -0.913D-01-0.881D-01 0.232D+00 0.917D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.81D-06 MaxDP=5.00D-04 DE=-4.86D-08 OVMax= 1.12D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.88D-07    CP:  7.28D-01  2.74D-01  1.09D+00  8.24D-01  1.24D+00
                    CP:  2.46D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  1.76D+00  1.50D+00
                    CP:  1.45D+00
 E= -2747.58632378235     Delta-E=       -0.000000019962 Rises=F Damp=F
 DIIS: error= 2.88D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58632378235     IErMin=17 ErrMin= 2.88D-06
 ErrMax= 2.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D-05-0.775D-05-0.971D-04-0.111D-03 0.144D-03 0.130D-02
 Coeff-Com:  0.107D-02 0.980D-03 0.245D-02-0.204D-01-0.606D-02 0.293D-01
 Coeff-Com:  0.451D-01-0.749D-01-0.316D+00-0.147D+00 0.148D+01
 Coeff:      0.322D-05-0.775D-05-0.971D-04-0.111D-03 0.144D-03 0.130D-02
 Coeff:      0.107D-02 0.980D-03 0.245D-02-0.204D-01-0.606D-02 0.293D-01
 Coeff:      0.451D-01-0.749D-01-0.316D+00-0.147D+00 0.148D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=5.88D-04 DE=-2.00D-08 OVMax= 1.64D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.20D-07    CP:  7.28D-01  2.74D-01  1.09D+00  8.24D-01  1.24D+00
                    CP:  2.46D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  1.78D+00  1.49D+00
                    CP:  1.79D+00  1.94D+00
 E= -2747.58632380346     Delta-E=       -0.000000021114 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58632380346     IErMin=18 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 7.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-05 0.118D-05 0.153D-04 0.163D-04 0.388D-03 0.505D-03
 Coeff-Com: -0.149D-02-0.154D-02 0.720D-02 0.421D-02-0.205D-01-0.500D-02
 Coeff-Com:  0.375D-01 0.613D-01-0.738D-01-0.504D+00-0.335D+00 0.183D+01
 Coeff:      0.127D-05 0.118D-05 0.153D-04 0.163D-04 0.388D-03 0.505D-03
 Coeff:     -0.149D-02-0.154D-02 0.720D-02 0.421D-02-0.205D-01-0.500D-02
 Coeff:      0.375D-01 0.613D-01-0.738D-01-0.504D+00-0.335D+00 0.183D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.01D-06 MaxDP=5.60D-04 DE=-2.11D-08 OVMax= 2.26D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  7.28D-01  2.74D-01  1.09D+00  8.24D-01  1.24D+00
                    CP:  2.46D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  1.77D+00  1.57D+00
                    CP:  2.01D+00  2.68D+00  2.30D+00
 E= -2747.58632382366     Delta-E=       -0.000000020197 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58632382366     IErMin=19 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 4.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05 0.805D-05 0.436D-04 0.330D-04-0.289D-03-0.104D-02
 Coeff-Com:  0.351D-03 0.358D-03-0.439D-02 0.750D-02 0.769D-02-0.119D-01
 Coeff-Com: -0.263D-01 0.350D-01 0.183D+00 0.113D+00-0.856D+00-0.159D+00
 Coeff-Com:  0.171D+01
 Coeff:     -0.186D-05 0.805D-05 0.436D-04 0.330D-04-0.289D-03-0.104D-02
 Coeff:      0.351D-03 0.358D-03-0.439D-02 0.750D-02 0.769D-02-0.119D-01
 Coeff:     -0.263D-01 0.350D-01 0.183D+00 0.113D+00-0.856D+00-0.159D+00
 Coeff:      0.171D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.72D-06 MaxDP=3.20D-04 DE=-2.02D-08 OVMax= 2.17D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.12D-07    CP:  7.28D-01  2.74D-01  1.09D+00  8.24D-01  1.24D+00
                    CP:  2.46D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  1.75D+00  1.62D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2747.58632383479     Delta-E=       -0.000000011138 Rises=F Damp=F
 DIIS: error= 8.31D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383479     IErMin=20 ErrMin= 8.31D-07
 ErrMax= 8.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-10 BMatP= 2.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-06-0.210D-05 0.125D-04 0.168D-04-0.879D-04-0.334D-03
 Coeff-Com:  0.948D-04 0.579D-03-0.501D-03-0.532D-03 0.506D-02-0.717D-03
 Coeff-Com: -0.151D-01-0.144D-01 0.590D-01 0.197D+00-0.265D-01-0.711D+00
 Coeff-Com:  0.306D+00 0.120D+01
 Coeff:     -0.542D-06-0.210D-05 0.125D-04 0.168D-04-0.879D-04-0.334D-03
 Coeff:      0.948D-04 0.579D-03-0.501D-03-0.532D-03 0.506D-02-0.717D-03
 Coeff:     -0.151D-01-0.144D-01 0.590D-01 0.197D+00-0.265D-01-0.711D+00
 Coeff:      0.306D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.84D-04 DE=-1.11D-08 OVMax= 1.06D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58632383712     Delta-E=       -0.000000002329 Rises=F Damp=F
 DIIS: error= 4.45D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383712     IErMin=20 ErrMin= 4.45D-07
 ErrMax= 4.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 6.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.849D-06-0.192D-04-0.152D-04 0.956D-04 0.373D-03-0.596D-04
 Coeff-Com: -0.302D-03 0.648D-03-0.119D-02-0.141D-02 0.269D-02 0.602D-02
 Coeff-Com: -0.116D-01-0.538D-01-0.171D-01 0.283D+00-0.165D-02-0.568D+00
 Coeff-Com:  0.714D-01 0.129D+01
 Coeff:     -0.849D-06-0.192D-04-0.152D-04 0.956D-04 0.373D-03-0.596D-04
 Coeff:     -0.302D-03 0.648D-03-0.119D-02-0.141D-02 0.269D-02 0.602D-02
 Coeff:     -0.116D-01-0.538D-01-0.171D-01 0.283D+00-0.165D-02-0.568D+00
 Coeff:      0.714D-01 0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.87D-04 DE=-2.33D-09 OVMax= 4.45D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.90D-07    CP:  1.00D+00
 E= -2747.58632383777     Delta-E=       -0.000000000649 Rises=F Damp=F
 DIIS: error= 2.38D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383777     IErMin=20 ErrMin= 2.38D-07
 ErrMax= 2.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-11 BMatP= 2.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.639D-05-0.503D-05 0.383D-04 0.157D-03-0.433D-04-0.281D-03
 Coeff-Com: -0.940D-04 0.286D-03-0.112D-02 0.504D-03 0.452D-02 0.184D-02
 Coeff-Com: -0.254D-01-0.572D-01 0.577D-01 0.205D+00-0.193D+00-0.360D+00
 Coeff-Com:  0.249D+00 0.112D+01
 Coeff:     -0.639D-05-0.503D-05 0.383D-04 0.157D-03-0.433D-04-0.281D-03
 Coeff:     -0.940D-04 0.286D-03-0.112D-02 0.504D-03 0.452D-02 0.184D-02
 Coeff:     -0.254D-01-0.572D-01 0.577D-01 0.205D+00-0.193D+00-0.360D+00
 Coeff:      0.249D+00 0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.87D-07 MaxDP=5.60D-05 DE=-6.49D-10 OVMax= 1.75D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  1.00D+00  1.32D+00
 E= -2747.58632383793     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383793     IErMin=20 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 7.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05-0.273D-04-0.391D-04 0.994D-04 0.870D-04-0.379D-03
 Coeff-Com: -0.131D-03 0.226D-03 0.127D-03 0.241D-03 0.226D-02 0.283D-02
 Coeff-Com: -0.142D-01-0.476D-01 0.677D-01 0.831D-01-0.145D+00-0.262D+00
 Coeff-Com:  0.356D+00 0.957D+00
 Coeff:     -0.139D-05-0.273D-04-0.391D-04 0.994D-04 0.870D-04-0.379D-03
 Coeff:     -0.131D-03 0.226D-03 0.127D-03 0.241D-03 0.226D-02 0.283D-02
 Coeff:     -0.142D-01-0.476D-01 0.677D-01 0.831D-01-0.145D+00-0.262D+00
 Coeff:      0.356D+00 0.957D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.06D-07 MaxDP=2.80D-05 DE=-1.60D-10 OVMax= 9.03D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.90D-08    CP:  1.00D+00  1.38D+00  1.64D+00
 E= -2747.58632383794     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383794     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-04-0.418D-04 0.592D-04 0.138D-03-0.128D-03-0.460D-03
 Coeff-Com:  0.634D-03 0.381D-03-0.137D-02-0.197D-02 0.553D-02 0.198D-01
 Coeff-Com: -0.964D-02-0.716D-01 0.595D-01 0.117D+00-0.932D-01-0.376D+00
 Coeff-Com:  0.940D-01 0.126D+01
 Coeff:     -0.178D-04-0.418D-04 0.592D-04 0.138D-03-0.128D-03-0.460D-03
 Coeff:      0.634D-03 0.381D-03-0.137D-02-0.197D-02 0.553D-02 0.198D-01
 Coeff:     -0.964D-02-0.716D-01 0.595D-01 0.117D+00-0.932D-01-0.376D+00
 Coeff:      0.940D-01 0.126D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.89D-08 MaxDP=1.58D-05 DE=-5.46D-12 OVMax= 7.41D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.06D-08    CP:  1.00D+00  1.35D+00  1.86D+00  2.10D+00
 E= -2747.58632383797     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 9.81D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383797     IErMin=20 ErrMin= 9.81D-08
 ErrMax= 9.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-05 0.167D-04-0.198D-04-0.409D-04 0.246D-03 0.143D-03
 Coeff-Com: -0.315D-03-0.753D-03-0.322D-03 0.187D-02 0.742D-02 0.777D-02
 Coeff-Com: -0.253D-01-0.219D-01 0.507D-01 0.105D+00-0.119D+00-0.418D+00
 Coeff-Com: -0.174D+00 0.159D+01
 Coeff:     -0.258D-05 0.167D-04-0.198D-04-0.409D-04 0.246D-03 0.143D-03
 Coeff:     -0.315D-03-0.753D-03-0.322D-03 0.187D-02 0.742D-02 0.777D-02
 Coeff:     -0.253D-01-0.219D-01 0.507D-01 0.105D+00-0.119D+00-0.418D+00
 Coeff:     -0.174D+00 0.159D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.93D-08 MaxDP=7.84D-06 DE=-3.18D-11 OVMax= 7.59D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.00D+00  1.32D+00  1.95D+00  2.63D+00  1.49D+00
 E= -2747.58632383803     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 7.20D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383803     IErMin=20 ErrMin= 7.20D-08
 ErrMax= 7.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 9.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.671D-05-0.543D-04-0.129D-03 0.363D-03 0.710D-04-0.432D-03
 Coeff-Com: -0.113D-03 0.123D-02 0.367D-04-0.678D-02-0.211D-02 0.345D-01
 Coeff-Com: -0.267D-01-0.675D-01 0.689D-01 0.238D+00-0.131D+00-0.959D+00
 Coeff-Com:  0.255D+00 0.160D+01
 Coeff:      0.671D-05-0.543D-04-0.129D-03 0.363D-03 0.710D-04-0.432D-03
 Coeff:     -0.113D-03 0.123D-02 0.367D-04-0.678D-02-0.211D-02 0.345D-01
 Coeff:     -0.267D-01-0.675D-01 0.689D-01 0.238D+00-0.131D+00-0.959D+00
 Coeff:      0.255D+00 0.160D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.52D-08 MaxDP=9.78D-06 DE=-6.37D-11 OVMax= 8.89D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.36D-08    CP:  1.00D+00  1.28D+00  1.99D+00  3.00D+00  2.05D+00
                    CP:  2.26D+00
 E= -2747.58632383808     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383808     IErMin=20 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 5.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.373D-05-0.182D-04 0.527D-05-0.205D-03-0.253D-04 0.799D-03
 Coeff-Com:  0.133D-02-0.156D-02-0.112D-01-0.826D-02 0.401D-01 0.530D-02
 Coeff-Com: -0.749D-01-0.469D-01 0.205D+00 0.257D+00-0.326D+00-0.107D+01
 Coeff-Com:  0.705D+00 0.132D+01
 Coeff:     -0.373D-05-0.182D-04 0.527D-05-0.205D-03-0.253D-04 0.799D-03
 Coeff:      0.133D-02-0.156D-02-0.112D-01-0.826D-02 0.401D-01 0.530D-02
 Coeff:     -0.749D-01-0.469D-01 0.205D+00 0.257D+00-0.326D+00-0.107D+01
 Coeff:      0.705D+00 0.132D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.48D-08 MaxDP=1.18D-05 DE=-4.46D-11 OVMax= 8.33D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.00D+00  1.24D+00  2.04D+00  3.00D+00  2.69D+00
                    CP:  3.00D+00  1.92D+00
 E= -2747.58632383815     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 1.07D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58632383815     IErMin=20 ErrMin= 1.07D-08
 ErrMax= 1.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-04-0.640D-04 0.427D-04 0.129D-03 0.109D-03-0.259D-03
 Coeff-Com: -0.720D-03-0.895D-03 0.607D-03 0.244D-02 0.322D-02-0.559D-02
 Coeff-Com: -0.202D-01 0.354D-02 0.833D-01 0.113D+00-0.275D+00-0.180D+00
 Coeff-Com:  0.277D+00 0.100D+01
 Coeff:     -0.318D-04-0.640D-04 0.427D-04 0.129D-03 0.109D-03-0.259D-03
 Coeff:     -0.720D-03-0.895D-03 0.607D-03 0.244D-02 0.322D-02-0.559D-02
 Coeff:     -0.202D-01 0.354D-02 0.833D-01 0.113D+00-0.275D+00-0.180D+00
 Coeff:      0.277D+00 0.100D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=2.80D-06 DE=-6.73D-11 OVMax= 2.00D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.23D+00  2.11D+00  3.00D+00  2.79D+00
                    CP:  3.00D+00  2.13D+00  1.23D+00
 E= -2747.58632383811     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 3.93D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58632383815     IErMin=20 ErrMin= 3.93D-09
 ErrMax= 3.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 3.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.601D-05 0.432D-04 0.188D-04-0.200D-03-0.356D-03 0.447D-03
 Coeff-Com:  0.311D-02 0.147D-02-0.115D-01 0.141D-02 0.212D-01 0.646D-02
 Coeff-Com: -0.643D-01-0.539D-01 0.145D+00 0.239D+00-0.276D+00-0.326D+00
 Coeff-Com:  0.327D+00 0.987D+00
 Coeff:      0.601D-05 0.432D-04 0.188D-04-0.200D-03-0.356D-03 0.447D-03
 Coeff:      0.311D-02 0.147D-02-0.115D-01 0.141D-02 0.212D-01 0.646D-02
 Coeff:     -0.643D-01-0.539D-01 0.145D+00 0.239D+00-0.276D+00-0.326D+00
 Coeff:      0.327D+00 0.987D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=3.66D-06 DE= 3.73D-11 OVMax= 7.52D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.94D-09    CP:  1.00D+00  1.24D+00  2.18D+00  3.00D+00  2.79D+00
                    CP:  3.00D+00  2.05D+00  1.47D+00  1.45D+00
 E= -2747.58632383803     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 1.89D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58632383815     IErMin=20 ErrMin= 1.89D-09
 ErrMax= 1.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-14 BMatP= 1.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04-0.111D-04-0.550D-04 0.250D-04 0.230D-03 0.496D-03
 Coeff-Com: -0.827D-03-0.123D-02 0.190D-02 0.973D-03-0.119D-02-0.306D-02
 Coeff-Com: -0.392D-02 0.670D-02 0.156D-01 0.394D-02-0.349D-01-0.696D-01
 Coeff-Com:  0.196D-01 0.107D+01
 Coeff:      0.156D-04-0.111D-04-0.550D-04 0.250D-04 0.230D-03 0.496D-03
 Coeff:     -0.827D-03-0.123D-02 0.190D-02 0.973D-03-0.119D-02-0.306D-02
 Coeff:     -0.392D-02 0.670D-02 0.156D-01 0.394D-02-0.349D-01-0.696D-01
 Coeff:      0.196D-01 0.107D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.94D-09 MaxDP=1.58D-06 DE= 8.09D-11 OVMax= 1.15D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.70D-09    CP:  1.00D+00  1.24D+00  2.20D+00  3.00D+00  2.78D+00
                    CP:  3.00D+00  1.99D+00  1.58D+00  1.54D+00  1.57D+00
 E= -2747.58632383810     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.09D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58632383815     IErMin=20 ErrMin= 1.09D-09
 ErrMax= 1.09D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-15 BMatP= 1.88D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.07D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.17D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.69D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.93D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.43D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.375D-06 0.286D-03-0.240D-03-0.109D-02 0.486D-03 0.421D-02
 Coeff-Com:  0.872D-03-0.127D-01-0.121D-01 0.274D-01 0.195D-01-0.523D-01
 Coeff-Com: -0.107D+00 0.177D+00 0.955D+00
 Coeff:      0.375D-06 0.286D-03-0.240D-03-0.109D-02 0.486D-03 0.421D-02
 Coeff:      0.872D-03-0.127D-01-0.121D-01 0.274D-01 0.195D-01-0.523D-01
 Coeff:     -0.107D+00 0.177D+00 0.955D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.72D-09 MaxDP=6.03D-07 DE=-7.46D-11 OVMax= 2.69D-08

 Error on total polarization charges =  0.01404
 SCF Done:  E(UBHandHLYP) =  -2747.58632384     A.U. after   31 cycles
            NFock= 31  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739175084563D+03 PE=-9.633825909959D+03 EE= 2.583709882526D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Jul  1 10:06:42 2021, MaxMem=  4294967296 cpu:      4416.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14391438D+03


 **** Warning!!: The largest beta MO coefficient is  0.14468071D+03

 Leave Link  801 at Thu Jul  1 10:06:42 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 10:06:43 2021, MaxMem=  4294967296 cpu:        11.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 10:06:43 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 10:11:16 2021, MaxMem=  4294967296 cpu:      4316.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.56D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 4.93D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.78D-01 1.53D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-03 5.50D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-05 5.89D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-07 3.90D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-09 3.57D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-11 3.18D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-13 3.26D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.43D-15 3.62D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.28D-15 2.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 10:30:45 2021, MaxMem=  4294967296 cpu:     18623.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42727-102.75086 -39.82818 -34.89451 -34.88460
 Alpha  occ. eigenvalues --  -34.85672 -19.80099 -19.78700 -19.75937 -19.73429
 Alpha  occ. eigenvalues --  -14.88441 -14.87830 -10.79538 -10.77655 -10.68800
 Alpha  occ. eigenvalues --  -10.67967 -10.61657 -10.60912  -9.82830  -7.47919
 Alpha  occ. eigenvalues --   -7.47582  -7.47567  -4.80928  -3.26358  -3.24374
 Alpha  occ. eigenvalues --   -3.18749  -1.32090  -1.30196  -1.23039  -1.20905
 Alpha  occ. eigenvalues --   -1.09328  -1.08575  -0.91043  -0.90443  -0.86736
 Alpha  occ. eigenvalues --   -0.80714  -0.79177  -0.76877  -0.75172  -0.67510
 Alpha  occ. eigenvalues --   -0.65605  -0.64751  -0.63393  -0.62783  -0.61089
 Alpha  occ. eigenvalues --   -0.60674  -0.58827  -0.58598  -0.58225  -0.56904
 Alpha  occ. eigenvalues --   -0.56036  -0.54918  -0.54256  -0.53721  -0.52379
 Alpha  occ. eigenvalues --   -0.51132  -0.50977  -0.49373  -0.48513  -0.47704
 Alpha  occ. eigenvalues --   -0.46498  -0.46149  -0.44730  -0.43379  -0.42728
 Alpha  occ. eigenvalues --   -0.42644  -0.41443  -0.39322  -0.34929  -0.34481
 Alpha  occ. eigenvalues --   -0.34205
 Alpha virt. eigenvalues --   -0.00924   0.00430   0.01589   0.01818   0.02236
 Alpha virt. eigenvalues --    0.02483   0.03511   0.03741   0.04058   0.04743
 Alpha virt. eigenvalues --    0.05489   0.05943   0.06093   0.06639   0.06897
 Alpha virt. eigenvalues --    0.07161   0.08067   0.08682   0.09169   0.09741
 Alpha virt. eigenvalues --    0.09996   0.10453   0.11044   0.11626   0.12071
 Alpha virt. eigenvalues --    0.12497   0.12808   0.13172   0.13601   0.13863
 Alpha virt. eigenvalues --    0.14495   0.14720   0.15357   0.15576   0.15955
 Alpha virt. eigenvalues --    0.16355   0.16512   0.16895   0.17579   0.17935
 Alpha virt. eigenvalues --    0.18140   0.18229   0.18626   0.18877   0.19404
 Alpha virt. eigenvalues --    0.20077   0.20206   0.21043   0.21428   0.22044
 Alpha virt. eigenvalues --    0.22270   0.22825   0.23490   0.23623   0.24299
 Alpha virt. eigenvalues --    0.24639   0.25528   0.25728   0.26272   0.26708
 Alpha virt. eigenvalues --    0.27256   0.27662   0.28040   0.28648   0.28807
 Alpha virt. eigenvalues --    0.29603   0.30283   0.30608   0.31363   0.31680
 Alpha virt. eigenvalues --    0.32253   0.32522   0.33217   0.33583   0.34165
 Alpha virt. eigenvalues --    0.34394   0.35460   0.35936   0.36621   0.36788
 Alpha virt. eigenvalues --    0.37748   0.37997   0.38661   0.39233   0.40115
 Alpha virt. eigenvalues --    0.41498   0.41908   0.43030   0.43699   0.44194
 Alpha virt. eigenvalues --    0.44506   0.46526   0.46992   0.47103   0.48285
 Alpha virt. eigenvalues --    0.48955   0.49223   0.51092   0.52590   0.53914
 Alpha virt. eigenvalues --    0.54829   0.58181   0.58875   0.59436   0.59748
 Alpha virt. eigenvalues --    0.62264   0.66594   0.72749   0.73300   0.74667
 Alpha virt. eigenvalues --    0.74922   0.77243   0.77557   0.79206   0.79333
 Alpha virt. eigenvalues --    0.80342   0.81980   0.82085   0.83231   0.85247
 Alpha virt. eigenvalues --    0.85550   0.86407   0.87850   0.89574   0.90920
 Alpha virt. eigenvalues --    0.90971   0.92858   0.96557   0.98361   0.98966
 Alpha virt. eigenvalues --    1.00227   1.02333   1.03008   1.03285   1.04371
 Alpha virt. eigenvalues --    1.05089   1.07405   1.07824   1.09093   1.09428
 Alpha virt. eigenvalues --    1.10531   1.11261   1.12327   1.13166   1.13252
 Alpha virt. eigenvalues --    1.15203   1.16587   1.17944   1.18759   1.21086
 Alpha virt. eigenvalues --    1.22212   1.23056   1.23346   1.24776   1.26614
 Alpha virt. eigenvalues --    1.28040   1.28782   1.29550   1.31166   1.32990
 Alpha virt. eigenvalues --    1.33587   1.35496   1.37008   1.37732   1.38751
 Alpha virt. eigenvalues --    1.41000   1.43272   1.43996   1.44430   1.46318
 Alpha virt. eigenvalues --    1.47734   1.49405   1.50223   1.51903   1.54448
 Alpha virt. eigenvalues --    1.54858   1.58601   1.60118   1.62506   1.63024
 Alpha virt. eigenvalues --    1.66044   1.66305   1.69979   1.70203   1.73363
 Alpha virt. eigenvalues --    1.73882   1.78822   1.81296   1.81572   1.84096
 Alpha virt. eigenvalues --    1.86063   1.87409   1.90298   1.90725   1.92130
 Alpha virt. eigenvalues --    1.93735   1.94689   1.97357   1.98435   1.99845
 Alpha virt. eigenvalues --    2.00074   2.01063   2.04282   2.05105   2.05437
 Alpha virt. eigenvalues --    2.07734   2.08857   2.12480   2.13734   2.14378
 Alpha virt. eigenvalues --    2.14668   2.15812   2.16267   2.19985   2.20612
 Alpha virt. eigenvalues --    2.21679   2.25010   2.25675   2.26677   2.26931
 Alpha virt. eigenvalues --    2.29322   2.32262   2.37878   2.38003   2.38905
 Alpha virt. eigenvalues --    2.40076   2.41639   2.42224   2.43620   2.45370
 Alpha virt. eigenvalues --    2.46467   2.47677   2.49068   2.49361   2.49689
 Alpha virt. eigenvalues --    2.51090   2.53445   2.53951   2.55743   2.56283
 Alpha virt. eigenvalues --    2.57916   2.59117   2.59755   2.60674   2.63097
 Alpha virt. eigenvalues --    2.66940   2.67302   2.68758   2.70213   2.71205
 Alpha virt. eigenvalues --    2.72369   2.74456   2.77306   2.77538   2.79326
 Alpha virt. eigenvalues --    2.81317   2.82058   2.84519   2.85485   2.86080
 Alpha virt. eigenvalues --    2.88452   2.88814   2.89987   2.91076   2.93167
 Alpha virt. eigenvalues --    2.97140   2.98499   3.00837   3.02012   3.02740
 Alpha virt. eigenvalues --    3.03982   3.04497   3.08240   3.11036   3.11737
 Alpha virt. eigenvalues --    3.18187   3.19144   3.21746   3.24915   3.36371
 Alpha virt. eigenvalues --    3.37572   3.40463   3.41836   3.47792   3.51540
 Alpha virt. eigenvalues --    3.53633   3.53832   3.60276   3.61174   3.64334
 Alpha virt. eigenvalues --    3.64781   3.67051   3.67962   3.69404   3.73991
 Alpha virt. eigenvalues --    3.97731   4.11744   4.17587   4.46842   4.49670
 Alpha virt. eigenvalues --    4.54433   4.61425   4.63690   4.64683   4.67831
 Alpha virt. eigenvalues --    4.68360   4.75443   4.85283   4.90987   4.93432
 Alpha virt. eigenvalues --    4.97347  40.70169
  Beta  occ. eigenvalues -- -325.42686-102.75008 -39.79968 -34.85692 -34.85386
  Beta  occ. eigenvalues --  -34.84870 -19.80096 -19.78701 -19.75766 -19.73429
  Beta  occ. eigenvalues --  -14.88239 -14.87643 -10.79542 -10.77651 -10.68804
  Beta  occ. eigenvalues --  -10.67973 -10.61653 -10.60912  -9.82753  -7.47656
  Beta  occ. eigenvalues --   -7.47536  -7.47523  -4.74463  -3.16646  -3.15725
  Beta  occ. eigenvalues --   -3.15233  -1.31983  -1.30195  -1.22805  -1.20902
  Beta  occ. eigenvalues --   -1.08978  -1.08261  -0.90928  -0.90358  -0.86115
  Beta  occ. eigenvalues --   -0.80655  -0.79162  -0.76685  -0.75151  -0.67333
  Beta  occ. eigenvalues --   -0.64555  -0.64034  -0.62936  -0.61681  -0.60645
  Beta  occ. eigenvalues --   -0.58655  -0.58177  -0.57785  -0.56799  -0.54754
  Beta  occ. eigenvalues --   -0.53833  -0.51649  -0.51510  -0.51067  -0.50869
  Beta  occ. eigenvalues --   -0.50624  -0.49277  -0.48617  -0.47579  -0.46496
  Beta  occ. eigenvalues --   -0.46133  -0.44526  -0.43876  -0.42841  -0.42008
  Beta  occ. eigenvalues --   -0.41812  -0.39415  -0.37439  -0.34279  -0.33974
  Beta virt. eigenvalues --   -0.04697  -0.00849   0.00443   0.01612   0.01836
  Beta virt. eigenvalues --    0.02246   0.02493   0.03525   0.03752   0.04093
  Beta virt. eigenvalues --    0.04822   0.05506   0.05986   0.06109   0.06650
  Beta virt. eigenvalues --    0.06930   0.07168   0.08118   0.08704   0.09184
  Beta virt. eigenvalues --    0.09752   0.10012   0.10535   0.11055   0.11642
  Beta virt. eigenvalues --    0.12093   0.12513   0.12844   0.13210   0.13603
  Beta virt. eigenvalues --    0.13886   0.14531   0.14788   0.15463   0.15597
  Beta virt. eigenvalues --    0.15970   0.16403   0.16588   0.16905   0.17591
  Beta virt. eigenvalues --    0.17956   0.18153   0.18280   0.18641   0.18892
  Beta virt. eigenvalues --    0.19424   0.20135   0.20243   0.21085   0.21488
  Beta virt. eigenvalues --    0.22087   0.22317   0.22865   0.23528   0.23708
  Beta virt. eigenvalues --    0.24340   0.24732   0.25584   0.25792   0.26360
  Beta virt. eigenvalues --    0.26747   0.27318   0.27708   0.28106   0.28666
  Beta virt. eigenvalues --    0.28899   0.29752   0.30323   0.30633   0.31425
  Beta virt. eigenvalues --    0.31718   0.32302   0.32537   0.33238   0.33610
  Beta virt. eigenvalues --    0.34179   0.34467   0.35508   0.35978   0.36666
  Beta virt. eigenvalues --    0.36908   0.37784   0.38016   0.38806   0.39305
  Beta virt. eigenvalues --    0.40232   0.41544   0.41967   0.43062   0.43889
  Beta virt. eigenvalues --    0.44241   0.44572   0.46577   0.47048   0.47135
  Beta virt. eigenvalues --    0.48377   0.49005   0.49291   0.51170   0.52670
  Beta virt. eigenvalues --    0.54004   0.54930   0.58262   0.59063   0.59691
  Beta virt. eigenvalues --    0.59858   0.62480   0.67144   0.73044   0.73403
  Beta virt. eigenvalues --    0.74692   0.74983   0.77319   0.77629   0.79250
  Beta virt. eigenvalues --    0.79415   0.80435   0.82047   0.82168   0.83268
  Beta virt. eigenvalues --    0.85290   0.85584   0.86495   0.87894   0.89631
  Beta virt. eigenvalues --    0.91009   0.91535   0.93006   0.96675   0.98546
  Beta virt. eigenvalues --    0.99360   1.00329   1.02425   1.03128   1.03816
  Beta virt. eigenvalues --    1.04545   1.05193   1.07476   1.07949   1.09168
  Beta virt. eigenvalues --    1.09593   1.10740   1.11321   1.12446   1.13296
  Beta virt. eigenvalues --    1.13359   1.15279   1.16709   1.18120   1.18938
  Beta virt. eigenvalues --    1.21174   1.22274   1.23183   1.23377   1.24821
  Beta virt. eigenvalues --    1.26674   1.28158   1.28812   1.29682   1.31198
  Beta virt. eigenvalues --    1.33051   1.33652   1.35600   1.37514   1.37901
  Beta virt. eigenvalues --    1.38869   1.41099   1.43314   1.44044   1.44490
  Beta virt. eigenvalues --    1.46417   1.47785   1.49461   1.50265   1.52066
  Beta virt. eigenvalues --    1.54531   1.54924   1.58681   1.60262   1.62631
  Beta virt. eigenvalues --    1.63064   1.66165   1.66404   1.70047   1.70284
  Beta virt. eigenvalues --    1.73434   1.74074   1.79007   1.81458   1.81651
  Beta virt. eigenvalues --    1.84211   1.86198   1.87505   1.90577   1.90802
  Beta virt. eigenvalues --    1.92268   1.93874   1.94796   1.97418   1.98496
  Beta virt. eigenvalues --    1.99944   2.00146   2.01198   2.04440   2.05285
  Beta virt. eigenvalues --    2.05629   2.07906   2.09042   2.12570   2.13824
  Beta virt. eigenvalues --    2.14452   2.14736   2.16026   2.16385   2.20197
  Beta virt. eigenvalues --    2.20803   2.21872   2.25083   2.25712   2.26715
  Beta virt. eigenvalues --    2.26999   2.30010   2.32586   2.38049   2.38269
  Beta virt. eigenvalues --    2.39090   2.40297   2.42063   2.42924   2.43818
  Beta virt. eigenvalues --    2.45542   2.46722   2.47833   2.49404   2.49515
  Beta virt. eigenvalues --    2.50099   2.51186   2.53857   2.54084   2.56404
  Beta virt. eigenvalues --    2.56647   2.58129   2.59423   2.60255   2.60997
  Beta virt. eigenvalues --    2.63353   2.67351   2.68369   2.69375   2.70571
  Beta virt. eigenvalues --    2.71432   2.73005   2.74668   2.77414   2.77775
  Beta virt. eigenvalues --    2.79842   2.81468   2.82408   2.84656   2.85624
  Beta virt. eigenvalues --    2.86128   2.88671   2.89033   2.91484   2.92180
  Beta virt. eigenvalues --    2.93972   2.98174   2.98720   3.01180   3.02184
  Beta virt. eigenvalues --    3.03039   3.04174   3.05506   3.08343   3.11236
  Beta virt. eigenvalues --    3.11920   3.18361   3.19179   3.21819   3.24961
  Beta virt. eigenvalues --    3.36390   3.37676   3.40477   3.41841   3.47884
  Beta virt. eigenvalues --    3.51565   3.53760   3.53894   3.60295   3.61177
  Beta virt. eigenvalues --    3.64354   3.64800   3.67081   3.68006   3.69460
  Beta virt. eigenvalues --    3.74067   3.98315   4.13381   4.19315   4.46904
  Beta virt. eigenvalues --    4.49747   4.54512   4.61576   4.63715   4.64776
  Beta virt. eigenvalues --    4.67864   4.68425   4.75525   4.85349   4.91036
  Beta virt. eigenvalues --    4.93525   4.97410  40.72089
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.383985  -0.750192   0.217559  -0.042975   0.010745   0.008656
     2  C   -0.750192   7.582889  -0.681910   0.053887  -0.088515  -0.100859
     3  C    0.217559  -0.681910   5.700957   0.345254   0.448308   0.446460
     4  H   -0.042975   0.053887   0.345254   0.530591  -0.043032  -0.043374
     5  H    0.010745  -0.088515   0.448308  -0.043032   0.520968  -0.016086
     6  H    0.008656  -0.100859   0.446460  -0.043374  -0.016086   0.530756
     7  N    0.165328  -0.457556   0.206404  -0.020183   0.000786   0.016396
     8  H   -0.152520   0.622031  -0.105031   0.022691  -0.020105  -0.013714
     9  H    0.006463  -0.017338  -0.012113   0.002205   0.001639  -0.001551
    10  H    0.011142  -0.096347   0.028756  -0.002737   0.001544   0.001195
    11  O    0.268065  -0.093638   0.004038  -0.004171  -0.000195   0.011358
    12  H   -0.039474   0.034699  -0.006232   0.000219   0.003493  -0.000801
    13  O    0.465086  -0.088918  -0.025840   0.006846  -0.001120  -0.000851
    14  H    0.000329  -0.000884   0.000172  -0.000027   0.000008   0.000000
    15  C   -0.006283   0.004612  -0.000059   0.000249   0.000060   0.000050
    16  O    0.015638   0.001144   0.002387   0.000326  -0.000209  -0.000196
    17  H   -0.001078   0.006433  -0.002034   0.000595  -0.000167  -0.000015
    18  H   -0.000736   0.000378  -0.000175  -0.000008  -0.000005   0.000001
    19  H   -0.000038   0.000398  -0.000028   0.000000   0.000001   0.000005
    20  C   -0.002463   0.018606  -0.005649  -0.000242   0.001013  -0.000032
    21  H    0.001766   0.006566  -0.002342   0.000915  -0.000032  -0.000217
    22  N    0.017741   0.007874  -0.001535   0.000831   0.000516   0.000231
    23  C    0.002978  -0.043237   0.014280  -0.002331  -0.000045   0.000130
    24  H    0.001114  -0.000669   0.000142   0.000001   0.000020  -0.000008
    25  O   -0.000190   0.000037   0.000111  -0.000008   0.000013  -0.000003
    26  H   -0.000636  -0.000409  -0.000159  -0.000006  -0.000012  -0.000019
    27  Cu  -0.224485   0.276606  -0.097879   0.000310  -0.001052   0.005793
    28  Cl   0.015596  -0.026664  -0.005795  -0.000248   0.000713   0.000577
               7          8          9         10         11         12
     1  C    0.165328  -0.152520   0.006463   0.011142   0.268065  -0.039474
     2  C   -0.457556   0.622031  -0.017338  -0.096347  -0.093638   0.034699
     3  C    0.206404  -0.105031  -0.012113   0.028756   0.004038  -0.006232
     4  H   -0.020183   0.022691   0.002205  -0.002737  -0.004171   0.000219
     5  H    0.000786  -0.020105   0.001639   0.001544  -0.000195   0.003493
     6  H    0.016396  -0.013714  -0.001551   0.001195   0.011358  -0.000801
     7  N    7.281581  -0.125081   0.318420   0.365903   0.004773   0.005154
     8  H   -0.125081   0.550062  -0.004321  -0.000263   0.006613  -0.012144
     9  H    0.318420  -0.004321   0.336483  -0.027205  -0.000738   0.001994
    10  H    0.365903  -0.000263  -0.027205   0.344823  -0.000347  -0.000870
    11  O    0.004773   0.006613  -0.000738  -0.000347   8.098699   0.220604
    12  H    0.005154  -0.012144   0.001994  -0.000870   0.220604   0.356665
    13  O    0.028715   0.002643  -0.001765   0.005588  -0.080029   0.011635
    14  H    0.000513  -0.000053   0.000168   0.000052   0.000027   0.000008
    15  C   -0.012298   0.000094   0.001078  -0.001300   0.000093  -0.000043
    16  O    0.026709   0.000407  -0.006964   0.003353  -0.000532   0.000528
    17  H    0.000231   0.000467  -0.000304  -0.000126  -0.000143  -0.000047
    18  H    0.000397   0.000073  -0.000086   0.000062  -0.000020  -0.000028
    19  H   -0.000908   0.000030  -0.000038  -0.000135  -0.000017  -0.000010
    20  C    0.046073  -0.002279   0.014929  -0.004913  -0.000379   0.001036
    21  H    0.000313   0.000156   0.000553  -0.000259  -0.000846   0.000280
    22  N    0.030812  -0.000654   0.004354  -0.005223  -0.000129   0.000383
    23  C   -0.014888  -0.001318  -0.012488   0.005798   0.000798  -0.000470
    24  H    0.001124  -0.000194   0.000839  -0.000031   0.000018   0.000052
    25  O   -0.001647  -0.000021  -0.001070  -0.000097   0.000028   0.000025
    26  H    0.001578  -0.000021  -0.000009   0.000598   0.000027   0.000002
    27  Cu  -0.305417   0.032705  -0.017237  -0.012093  -0.004542  -0.008765
    28  Cl  -0.011826  -0.002966   0.006999  -0.004941  -0.000840   0.000122
              13         14         15         16         17         18
     1  C    0.465086   0.000329  -0.006283   0.015638  -0.001078  -0.000736
     2  C   -0.088918  -0.000884   0.004612   0.001144   0.006433   0.000378
     3  C   -0.025840   0.000172  -0.000059   0.002387  -0.002034  -0.000175
     4  H    0.006846  -0.000027   0.000249   0.000326   0.000595  -0.000008
     5  H   -0.001120   0.000008   0.000060  -0.000209  -0.000167  -0.000005
     6  H   -0.000851   0.000000   0.000050  -0.000196  -0.000015   0.000001
     7  N    0.028715   0.000513  -0.012298   0.026709   0.000231   0.000397
     8  H    0.002643  -0.000053   0.000094   0.000407   0.000467   0.000073
     9  H   -0.001765   0.000168   0.001078  -0.006964  -0.000304  -0.000086
    10  H    0.005588   0.000052  -0.001300   0.003353  -0.000126   0.000062
    11  O   -0.080029   0.000027   0.000093  -0.000532  -0.000143  -0.000020
    12  H    0.011635   0.000008  -0.000043   0.000528  -0.000047  -0.000028
    13  O    8.101861   0.000494   0.001400  -0.015562  -0.000227  -0.000146
    14  H    0.000494   0.504306   0.451447  -0.001046  -0.003820  -0.031529
    15  C    0.001400   0.451447   5.471862  -0.012157  -0.022251   0.362900
    16  O   -0.015562  -0.001046  -0.012157   8.162953   0.004599   0.000359
    17  H   -0.000227  -0.003820  -0.022251   0.004599   0.322636   0.005732
    18  H   -0.000146  -0.031529   0.362900   0.000359   0.005732   0.512898
    19  H   -0.000331  -0.029505   0.403808  -0.000883  -0.000756  -0.034383
    20  C    0.001249  -0.023159  -0.000234   0.373816   0.019290  -0.002614
    21  H   -0.002836  -0.002537   0.021551   0.005715  -0.016151   0.001329
    22  N   -0.005775  -0.015892  -0.076904   0.021098   0.348186   0.002352
    23  C    0.009781  -0.052604   0.030574  -0.155224  -0.063147  -0.028706
    24  H    0.000198   0.005806   0.006587   0.009215  -0.000792  -0.004011
    25  O    0.000068   0.000260  -0.013630  -0.059849  -0.000667  -0.001278
    26  H    0.000436  -0.004603  -0.021560   0.001584  -0.003953   0.006435
    27  Cu   0.087846   0.001796  -0.101543   0.110200  -0.003791   0.011360
    28  Cl  -0.031602  -0.000405   0.001667   0.005984   0.000825  -0.000676
              19         20         21         22         23         24
     1  C   -0.000038  -0.002463   0.001766   0.017741   0.002978   0.001114
     2  C    0.000398   0.018606   0.006566   0.007874  -0.043237  -0.000669
     3  C   -0.000028  -0.005649  -0.002342  -0.001535   0.014280   0.000142
     4  H    0.000000  -0.000242   0.000915   0.000831  -0.002331   0.000001
     5  H    0.000001   0.001013  -0.000032   0.000516  -0.000045   0.000020
     6  H    0.000005  -0.000032  -0.000217   0.000231   0.000130  -0.000008
     7  N   -0.000908   0.046073   0.000313   0.030812  -0.014888   0.001124
     8  H    0.000030  -0.002279   0.000156  -0.000654  -0.001318  -0.000194
     9  H   -0.000038   0.014929   0.000553   0.004354  -0.012488   0.000839
    10  H   -0.000135  -0.004913  -0.000259  -0.005223   0.005798  -0.000031
    11  O   -0.000017  -0.000379  -0.000846  -0.000129   0.000798   0.000018
    12  H   -0.000010   0.001036   0.000280   0.000383  -0.000470   0.000052
    13  O   -0.000331   0.001249  -0.002836  -0.005775   0.009781   0.000198
    14  H   -0.029505  -0.023159  -0.002537  -0.015892  -0.052604   0.005806
    15  C    0.403808  -0.000234   0.021551  -0.076904   0.030574   0.006587
    16  O   -0.000883   0.373816   0.005715   0.021098  -0.155224   0.009215
    17  H   -0.000756   0.019290  -0.016151   0.348186  -0.063147  -0.000792
    18  H   -0.034383  -0.002614   0.001329   0.002352  -0.028706  -0.004011
    19  H    0.565107   0.051469  -0.000485   0.017505  -0.085682   0.000378
    20  C    0.051469   5.689289   0.029966   0.208473  -0.737553  -0.044974
    21  H   -0.000485   0.029966   0.334658   0.359531  -0.099490   0.000879
    22  N    0.017505   0.208473   0.359531   7.174990  -0.219319   0.003767
    23  C   -0.085682  -0.737553  -0.099490  -0.219319   6.764653   0.022491
    24  H    0.000378  -0.044974   0.000879   0.003767   0.022491   0.368066
    25  O   -0.000042   0.310820   0.000345   0.000361  -0.046149   0.207645
    26  H   -0.012821  -0.053289   0.006905  -0.040723   0.377377  -0.002999
    27  Cu  -0.008261  -0.373492  -0.053781  -0.215338   0.302795  -0.009250
    28  Cl   0.000654  -0.001085  -0.007382   0.043541   0.006323  -0.000245
              25         26         27         28
     1  C   -0.000190  -0.000636  -0.224485   0.015596
     2  C    0.000037  -0.000409   0.276606  -0.026664
     3  C    0.000111  -0.000159  -0.097879  -0.005795
     4  H   -0.000008  -0.000006   0.000310  -0.000248
     5  H    0.000013  -0.000012  -0.001052   0.000713
     6  H   -0.000003  -0.000019   0.005793   0.000577
     7  N   -0.001647   0.001578  -0.305417  -0.011826
     8  H   -0.000021  -0.000021   0.032705  -0.002966
     9  H   -0.001070  -0.000009  -0.017237   0.006999
    10  H   -0.000097   0.000598  -0.012093  -0.004941
    11  O    0.000028   0.000027  -0.004542  -0.000840
    12  H    0.000025   0.000002  -0.008765   0.000122
    13  O    0.000068   0.000436   0.087846  -0.031602
    14  H    0.000260  -0.004603   0.001796  -0.000405
    15  C   -0.013630  -0.021560  -0.101543   0.001667
    16  O   -0.059849   0.001584   0.110200   0.005984
    17  H   -0.000667  -0.003953  -0.003791   0.000825
    18  H   -0.001278   0.006435   0.011360  -0.000676
    19  H   -0.000042  -0.012821  -0.008261   0.000654
    20  C    0.310820  -0.053289  -0.373492  -0.001085
    21  H    0.000345   0.006905  -0.053781  -0.007382
    22  N    0.000361  -0.040723  -0.215338   0.043541
    23  C   -0.046149   0.377377   0.302795   0.006323
    24  H    0.207645  -0.002999  -0.009250  -0.000245
    25  O    7.992780   0.000776  -0.011929  -0.000244
    26  H    0.000776   0.485824   0.022366  -0.002206
    27  Cu  -0.011929   0.022366  29.012203   0.094522
    28  Cl  -0.000244  -0.002206   0.094522  17.439956
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.023585   0.019821  -0.000868   0.001875  -0.000915  -0.000694
     2  C    0.019821  -0.015398   0.005005  -0.000394  -0.000939  -0.000570
     3  C   -0.000868   0.005005  -0.006901  -0.000633   0.000906   0.000881
     4  H    0.001875  -0.000394  -0.000633  -0.000438   0.000034   0.000155
     5  H   -0.000915  -0.000939   0.000906   0.000034  -0.000168   0.000071
     6  H   -0.000694  -0.000570   0.000881   0.000155   0.000071  -0.000099
     7  N   -0.001573   0.001198  -0.002358   0.000389   0.000243   0.000000
     8  H    0.003690   0.001194  -0.001666  -0.000217   0.000122   0.000036
     9  H   -0.002354  -0.002035   0.001936   0.000109  -0.000067  -0.000025
    10  H    0.000926   0.000015  -0.000573  -0.000062   0.000226   0.000022
    11  O    0.000981  -0.000647   0.000140  -0.000019   0.000042  -0.000005
    12  H   -0.000023   0.000929  -0.000506  -0.000002  -0.000056  -0.000037
    13  O    0.003276  -0.001250  -0.000161  -0.000212   0.000185   0.000048
    14  H    0.000030  -0.000006  -0.000007  -0.000002   0.000001   0.000000
    15  C   -0.000897   0.000142   0.000180   0.000020  -0.000006   0.000000
    16  O   -0.002274  -0.000821   0.000338  -0.000058   0.000122   0.000043
    17  H   -0.000001   0.000040  -0.000004  -0.000016   0.000002   0.000003
    18  H    0.000108  -0.000034  -0.000012  -0.000003   0.000001   0.000000
    19  H   -0.000115   0.000034   0.000013   0.000003  -0.000001   0.000000
    20  C   -0.007330   0.002928   0.001281   0.000269  -0.000111  -0.000028
    21  H   -0.000495   0.000080   0.000078  -0.000019  -0.000004   0.000011
    22  N   -0.001494   0.002384   0.000320   0.000165  -0.000127  -0.000030
    23  C    0.007211  -0.002166  -0.001376  -0.000281   0.000086   0.000027
    24  H    0.000079   0.000000  -0.000016  -0.000002   0.000000   0.000000
    25  O   -0.000071  -0.000067   0.000005   0.000000   0.000003   0.000001
    26  H    0.000241  -0.000134  -0.000032  -0.000012   0.000006   0.000001
    27  Cu   0.009397  -0.012832   0.003587  -0.000474   0.000032   0.000085
    28  Cl  -0.003966  -0.001478   0.001038   0.000212   0.000218   0.000023
               7          8          9         10         11         12
     1  C   -0.001573   0.003690  -0.002354   0.000926   0.000981  -0.000023
     2  C    0.001198   0.001194  -0.002035   0.000015  -0.000647   0.000929
     3  C   -0.002358  -0.001666   0.001936  -0.000573   0.000140  -0.000506
     4  H    0.000389  -0.000217   0.000109  -0.000062  -0.000019  -0.000002
     5  H    0.000243   0.000122  -0.000067   0.000226   0.000042  -0.000056
     6  H    0.000000   0.000036  -0.000025   0.000022  -0.000005  -0.000037
     7  N    0.142510  -0.001786  -0.003477  -0.002891   0.000354  -0.000078
     8  H   -0.001786   0.001827   0.000293  -0.000345  -0.000093   0.000176
     9  H   -0.003477   0.000293  -0.002466   0.000867   0.000042  -0.000058
    10  H   -0.002891  -0.000345   0.000867  -0.003178  -0.000025   0.000023
    11  O    0.000354  -0.000093   0.000042  -0.000025  -0.000475  -0.000075
    12  H   -0.000078   0.000176  -0.000058   0.000023  -0.000075   0.000207
    13  O   -0.003757  -0.000489   0.000502  -0.000423  -0.000090  -0.000022
    14  H    0.000002  -0.000002   0.000011  -0.000010   0.000000   0.000000
    15  C   -0.000679   0.000050  -0.000234   0.000138   0.000010  -0.000013
    16  O   -0.018362  -0.000022   0.002443  -0.000430  -0.000021  -0.000065
    17  H   -0.000132   0.000000   0.000024  -0.000015  -0.000004  -0.000001
    18  H   -0.000004  -0.000002   0.000031  -0.000010  -0.000007   0.000000
    19  H   -0.000055   0.000007  -0.000040   0.000024   0.000002  -0.000001
    20  C   -0.001283   0.000466  -0.003454   0.001213   0.000183  -0.000049
    21  H   -0.000213  -0.000003   0.000002  -0.000001   0.000036  -0.000006
    22  N    0.010139   0.000100  -0.001784   0.000589   0.000061   0.000011
    23  C    0.001459  -0.000369   0.002712  -0.001002  -0.000155   0.000049
    24  H    0.000059  -0.000007   0.000011  -0.000016   0.000000   0.000001
    25  O   -0.000391   0.000006   0.000181  -0.000039  -0.000001  -0.000003
    26  H   -0.000031  -0.000015   0.000121  -0.000065  -0.000005   0.000001
    27  Cu  -0.028393  -0.000988   0.003043   0.002810  -0.000369  -0.000233
    28  Cl  -0.018164   0.000066   0.000828  -0.000404   0.000048  -0.000024
              13         14         15         16         17         18
     1  C    0.003276   0.000030  -0.000897  -0.002274  -0.000001   0.000108
     2  C   -0.001250  -0.000006   0.000142  -0.000821   0.000040  -0.000034
     3  C   -0.000161  -0.000007   0.000180   0.000338  -0.000004  -0.000012
     4  H   -0.000212  -0.000002   0.000020  -0.000058  -0.000016  -0.000003
     5  H    0.000185   0.000001  -0.000006   0.000122   0.000002   0.000001
     6  H    0.000048   0.000000   0.000000   0.000043   0.000003   0.000000
     7  N   -0.003757   0.000002  -0.000679  -0.018362  -0.000132  -0.000004
     8  H   -0.000489  -0.000002   0.000050  -0.000022   0.000000  -0.000002
     9  H    0.000502   0.000011  -0.000234   0.002443   0.000024   0.000031
    10  H   -0.000423  -0.000010   0.000138  -0.000430  -0.000015  -0.000010
    11  O   -0.000090   0.000000   0.000010  -0.000021  -0.000004  -0.000007
    12  H   -0.000022   0.000000  -0.000013  -0.000065  -0.000001   0.000000
    13  O   -0.003164  -0.000026   0.000352   0.000130  -0.000063  -0.000060
    14  H   -0.000026   0.000189   0.000580  -0.000183  -0.000030  -0.000100
    15  C    0.000352   0.000580  -0.002104   0.003062   0.000147   0.000660
    16  O    0.000130  -0.000183   0.003062   0.060787  -0.000126  -0.000057
    17  H   -0.000063  -0.000030   0.000147  -0.000126  -0.002682  -0.000039
    18  H   -0.000060  -0.000100   0.000660  -0.000057  -0.000039  -0.000300
    19  H    0.000062   0.000199  -0.000591   0.000568   0.000071   0.000449
    20  C    0.001802   0.001791  -0.014384   0.012025   0.000507   0.002007
    21  H    0.000262   0.000041  -0.000051  -0.000812   0.000163   0.000129
    22  N   -0.000370  -0.000006  -0.008849  -0.012398  -0.002019   0.000686
    23  C   -0.002007  -0.001604   0.015482  -0.014021  -0.000227  -0.002710
    24  H   -0.000039  -0.000075  -0.000272  -0.000450  -0.000013  -0.000111
    25  O   -0.000046  -0.000060   0.001504  -0.000595  -0.000016   0.000029
    26  H   -0.000114  -0.000228   0.001046   0.000000   0.000075  -0.000134
    27  Cu   0.004082  -0.000291   0.004890  -0.002206   0.001508  -0.000461
    28  Cl   0.000994  -0.000010   0.000996   0.002458   0.000034   0.000030
              19         20         21         22         23         24
     1  C   -0.000115  -0.007330  -0.000495  -0.001494   0.007211   0.000079
     2  C    0.000034   0.002928   0.000080   0.002384  -0.002166   0.000000
     3  C    0.000013   0.001281   0.000078   0.000320  -0.001376  -0.000016
     4  H    0.000003   0.000269  -0.000019   0.000165  -0.000281  -0.000002
     5  H   -0.000001  -0.000111  -0.000004  -0.000127   0.000086   0.000000
     6  H    0.000000  -0.000028   0.000011  -0.000030   0.000027   0.000000
     7  N   -0.000055  -0.001283  -0.000213   0.010139   0.001459   0.000059
     8  H    0.000007   0.000466  -0.000003   0.000100  -0.000369  -0.000007
     9  H   -0.000040  -0.003454   0.000002  -0.001784   0.002712   0.000011
    10  H    0.000024   0.001213  -0.000001   0.000589  -0.001002  -0.000016
    11  O    0.000002   0.000183   0.000036   0.000061  -0.000155   0.000000
    12  H   -0.000001  -0.000049  -0.000006   0.000011   0.000049   0.000001
    13  O    0.000062   0.001802   0.000262  -0.000370  -0.002007  -0.000039
    14  H    0.000199   0.001791   0.000041  -0.000006  -0.001604  -0.000075
    15  C   -0.000591  -0.014384  -0.000051  -0.008849   0.015482  -0.000272
    16  O    0.000568   0.012025  -0.000812  -0.012398  -0.014021  -0.000450
    17  H    0.000071   0.000507   0.000163  -0.002019  -0.000227  -0.000013
    18  H    0.000449   0.002007   0.000129   0.000686  -0.002710  -0.000111
    19  H    0.000141  -0.007030  -0.000063  -0.000977   0.006187   0.000051
    20  C   -0.007030  -0.094509  -0.000799  -0.031467   0.100646   0.003783
    21  H   -0.000063  -0.000799  -0.002939  -0.002828   0.001601  -0.000005
    22  N   -0.000977  -0.031467  -0.002828   0.121092   0.034183   0.000440
    23  C    0.006187   0.100646   0.001601   0.034183  -0.106668  -0.002141
    24  H    0.000051   0.003783  -0.000005   0.000440  -0.002141   0.000816
    25  O    0.000581   0.000642  -0.000123   0.000214  -0.004286  -0.001264
    26  H    0.000691   0.004682   0.000112   0.001480  -0.005708  -0.000324
    27  Cu   0.000631   0.025355   0.003804  -0.025667  -0.025681   0.000248
    28  Cl   0.000049  -0.000258  -0.000513  -0.012704  -0.000213  -0.000016
              25         26         27         28
     1  C   -0.000071   0.000241   0.009397  -0.003966
     2  C   -0.000067  -0.000134  -0.012832  -0.001478
     3  C    0.000005  -0.000032   0.003587   0.001038
     4  H    0.000000  -0.000012  -0.000474   0.000212
     5  H    0.000003   0.000006   0.000032   0.000218
     6  H    0.000001   0.000001   0.000085   0.000023
     7  N   -0.000391  -0.000031  -0.028393  -0.018164
     8  H    0.000006  -0.000015  -0.000988   0.000066
     9  H    0.000181   0.000121   0.003043   0.000828
    10  H   -0.000039  -0.000065   0.002810  -0.000404
    11  O   -0.000001  -0.000005  -0.000369   0.000048
    12  H   -0.000003   0.000001  -0.000233  -0.000024
    13  O   -0.000046  -0.000114   0.004082   0.000994
    14  H   -0.000060  -0.000228  -0.000291  -0.000010
    15  C    0.001504   0.001046   0.004890   0.000996
    16  O   -0.000595   0.000000  -0.002206   0.002458
    17  H   -0.000016   0.000075   0.001508   0.000034
    18  H    0.000029  -0.000134  -0.000461   0.000030
    19  H    0.000581   0.000691   0.000631   0.000049
    20  C    0.000642   0.004682   0.025355  -0.000258
    21  H   -0.000123   0.000112   0.003804  -0.000513
    22  N    0.000214   0.001480  -0.025667  -0.012704
    23  C   -0.004286  -0.005708  -0.025681  -0.000213
    24  H   -0.001264  -0.000324   0.000248  -0.000016
    25  O    0.003437   0.000057  -0.000049   0.000054
    26  H    0.000057  -0.000678  -0.001119   0.000142
    27  Cu  -0.000049  -0.001119   0.783900   0.009682
    28  Cl   0.000054   0.000142   0.009682   0.105460
 Mulliken charges and spin densities:
               1          2
     1  C    0.628879   0.000978
     2  C   -0.169024  -0.004999
     3  C   -0.468047   0.000595
     4  H    0.194423   0.000389
     5  H    0.180750  -0.000094
     6  H    0.156117  -0.000083
     7  N   -0.551406   0.072725
     8  H    0.202713   0.002027
     9  H    0.407105  -0.002837
    10  H    0.388074  -0.002637
    11  O   -0.428576  -0.000094
    12  H    0.431986   0.000145
    13  O   -0.468845  -0.000599
    14  H    0.200677   0.000206
    15  C   -0.489769   0.001177
    16  O   -0.493395   0.029075
    17  H    0.410473  -0.002812
    18  H    0.200126   0.000089
    19  H    0.134968   0.000889
    20  C    0.486326  -0.001124
    21  H    0.414931  -0.002555
    22  N   -0.661055   0.071144
    23  C    0.024671  -0.000971
    24  H    0.434827   0.000737
    25  O   -0.376445  -0.000298
    26  H    0.239518   0.000057
    27  Cu   0.490352   0.754290
    28  Cl  -0.520354   0.084581
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.628879   0.000978
     2  C    0.033689  -0.002972
     3  C    0.063242   0.000806
     7  N    0.243772   0.067250
    11  O    0.003410   0.000051
    13  O   -0.468845  -0.000599
    15  C    0.046001   0.002362
    16  O   -0.493395   0.029075
    20  C    0.486326  -0.001124
    22  N    0.164350   0.065777
    23  C    0.264189  -0.000914
    25  O    0.058382   0.000439
    27  Cu   0.490352   0.754290
    28  Cl  -0.520354   0.084581
 APT charges:
               1
     1  C    1.553491
     2  C    0.275923
     3  C    0.021148
     4  H    0.047753
     5  H    0.010415
     6  H    0.018582
     7  N   -0.690582
     8  H   -0.014112
     9  H    0.246953
    10  H    0.249808
    11  O   -0.967760
    12  H    0.430302
    13  O   -1.128381
    14  H    0.030660
    15  C    0.005250
    16  O   -1.204424
    17  H    0.266514
    18  H    0.016128
    19  H   -0.000347
    20  C    1.611230
    21  H    0.255245
    22  N   -0.678685
    23  C    0.272008
    24  H    0.454109
    25  O   -0.983346
    26  H    0.033305
    27  Cu   1.781912
    28  Cl  -0.913099
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.553491
     2  C    0.261810
     3  C    0.097899
     7  N   -0.193821
    11  O   -0.537458
    13  O   -1.128381
    15  C    0.051690
    16  O   -1.204424
    20  C    1.611230
    22  N   -0.156926
    23  C    0.305313
    25  O   -0.529237
    27  Cu   1.781912
    28  Cl  -0.913099
 Electronic spatial extent (au):  <R**2>=           3975.6991
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.7136    Y=             -5.7224    Z=             -4.2270  Tot=              9.1246
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.3015   YY=           -105.0032   ZZ=            -89.8753
   XY=            -21.3714   XZ=            -13.0822   YZ=              1.4053
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             50.7585   YY=            -32.9432   ZZ=            -17.8153
   XY=            -21.3714   XZ=            -13.0822   YZ=              1.4053
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -79.6933  YYY=            -56.7617  ZZZ=            -32.0270  XYY=             -5.4565
  XXY=            -64.8781  XXZ=             -7.4021  XZZ=             -6.5371  YZZ=              9.8988
  YYZ=             -5.7211  XYZ=             -0.2983
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2097.5254 YYYY=          -1319.9757 ZZZZ=           -494.5013 XXXY=            -92.4867
 XXXZ=             15.0977 YYYX=           -168.2612 YYYZ=            -10.7680 ZZZX=            -48.5820
 ZZZY=              9.5874 XXYY=           -596.5664 XXZZ=           -585.2738 YYZZ=           -303.4357
 XXYZ=            -11.2271 YYXZ=            -13.8264 ZZXY=             -9.6523
 N-N= 1.563354619032D+03 E-N=-9.633825910152D+03  KE= 2.739175084563D+03
  Exact polarizability: 178.271   2.053 154.372  -6.227   4.941 134.301
 Approx polarizability: 150.183  -0.432 136.281  -3.534   3.616 123.573
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00081       0.91486       0.32644       0.30516
     2  C(13)             -0.00178      -2.00057      -0.71385      -0.66732
     3  C(13)             -0.00002      -0.02544      -0.00908      -0.00849
     4  H(1)              -0.00001      -0.02853      -0.01018      -0.00952
     5  H(1)              -0.00002      -0.08463      -0.03020      -0.02823
     6  H(1)               0.00002       0.07189       0.02565       0.02398
     7  N(14)              0.06215      20.07993       7.16502       6.69794
     8  H(1)               0.00100       4.47697       1.59749       1.49336
     9  H(1)              -0.00100      -4.48831      -1.60154      -1.49714
    10  H(1)              -0.00138      -6.15007      -2.19450      -2.05144
    11  O(17)             -0.00019       0.11329       0.04042       0.03779
    12  H(1)               0.00002       0.08372       0.02987       0.02793
    13  O(17)             -0.00079       0.47811       0.17060       0.15948
    14  H(1)               0.00019       0.82788       0.29541       0.27615
    15  C(13)              0.00136       1.53037       0.54607       0.51048
    16  O(17)              0.05742     -34.80642     -12.41979     -11.61017
    17  H(1)              -0.00150      -6.68365      -2.38489      -2.22943
    18  H(1)              -0.00003      -0.14927      -0.05326      -0.04979
    19  H(1)               0.00053       2.36322       0.84325       0.78828
    20  C(13)             -0.00222      -2.49590      -0.89060      -0.83254
    21  H(1)              -0.00125      -5.58565      -1.99310      -1.86317
    22  N(14)              0.06707      21.66975       7.73230       7.22825
    23  C(13)             -0.00211      -2.36884      -0.84526      -0.79016
    24  H(1)               0.00037       1.66231       0.59315       0.55449
    25  O(17)              0.00422      -2.55963      -0.91334      -0.85380
    26  H(1)              -0.00005      -0.20603      -0.07352      -0.06872
    27  Cu(63)             0.01091      12.94274       4.61829       4.31723
    28  Cl(35)             0.05111      22.41095       7.99679       7.47549
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000738     -0.000512     -0.000226
     2   Atom        0.006308     -0.001163     -0.005145
     3   Atom        0.004896     -0.002384     -0.002512
     4   Atom        0.005855     -0.002780     -0.003075
     5   Atom        0.003417     -0.001718     -0.001699
     6   Atom        0.002444     -0.001149     -0.001295
     7   Atom        0.029064     -0.026330     -0.002733
     8   Atom        0.001776      0.000524     -0.002301
     9   Atom       -0.002734      0.001147      0.001588
    10   Atom        0.003667     -0.005857      0.002189
    11   Atom        0.000349      0.000202     -0.000551
    12   Atom        0.000533      0.000225     -0.000757
    13   Atom       -0.000849     -0.001905      0.002753
    14   Atom        0.002408     -0.001544     -0.000864
    15   Atom        0.004123     -0.001909     -0.002214
    16   Atom       -0.010884      0.068112     -0.057227
    17   Atom        0.001825      0.007154     -0.008979
    18   Atom        0.001455     -0.001177     -0.000277
    19   Atom        0.002127     -0.001144     -0.000983
    20   Atom        0.010638      0.000648     -0.011286
    21   Atom       -0.001813     -0.012276      0.014089
    22   Atom        0.077982     -0.070057     -0.007926
    23   Atom        0.009477     -0.002863     -0.006614
    24   Atom        0.001908     -0.000448     -0.001459
    25   Atom        0.008143     -0.001866     -0.006277
    26   Atom        0.007172     -0.004049     -0.003122
    27   Atom        1.633680      0.356038     -1.989719
    28   Atom       -0.112368      0.318061     -0.205693
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.005753      0.002725     -0.004163
     2   Atom       -0.007389      0.000846     -0.000849
     3   Atom       -0.000873      0.000518      0.000098
     4   Atom        0.000736      0.001464      0.000418
     5   Atom       -0.000180     -0.001038      0.000170
     6   Atom       -0.000838      0.000671     -0.000072
     7   Atom       -0.066585     -0.083983      0.056230
     8   Atom       -0.003860     -0.000537      0.000672
     9   Atom       -0.003371     -0.005417      0.015382
    10   Atom        0.001425     -0.015921     -0.003120
    11   Atom       -0.002138      0.001453     -0.001452
    12   Atom       -0.001611      0.000850     -0.000778
    13   Atom       -0.007749      0.009719     -0.010123
    14   Atom       -0.000479     -0.001977      0.000418
    15   Atom        0.002358     -0.003011     -0.000817
    16   Atom        0.111998      0.044957      0.052976
    17   Atom       -0.011571     -0.008875      0.006279
    18   Atom        0.001332     -0.002221     -0.001010
    19   Atom        0.000781     -0.000507     -0.000044
    20   Atom        0.004270     -0.002070      0.006053
    21   Atom       -0.001982     -0.010391     -0.002539
    22   Atom       -0.029896     -0.104264      0.019912
    23   Atom        0.004369     -0.001086      0.002184
    24   Atom        0.001743      0.000183      0.000344
    25   Atom        0.004911      0.001227      0.003102
    26   Atom       -0.001216      0.002153      0.000010
    27   Atom        0.323539     -2.176194      2.135649
    28   Atom        0.282534      0.080283      0.159032
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.817    -0.292    -0.273  0.5388  0.7846  0.3067
     1 C(13)  Bbb    -0.0025    -0.332    -0.119    -0.111 -0.5689  0.0703  0.8194
              Bcc     0.0086     1.149     0.410     0.383  0.6214 -0.6159  0.4843
 
              Baa    -0.0058    -0.783    -0.279    -0.261  0.4510  0.7889  0.4174
     2 C(13)  Bbb    -0.0051    -0.685    -0.244    -0.228 -0.2755 -0.3217  0.9059
              Bcc     0.0109     1.468     0.524     0.490  0.8490 -0.5235  0.0723
 
              Baa    -0.0027    -0.359    -0.128    -0.120 -0.1250 -0.6293  0.7671
     3 C(13)  Bbb    -0.0024    -0.316    -0.113    -0.105  0.0469  0.7685  0.6381
              Bcc     0.0050     0.675     0.241     0.225  0.9910 -0.1158  0.0666
 
              Baa    -0.0035    -1.843    -0.658    -0.615 -0.1056 -0.4389  0.8923
     4 H(1)   Bbb    -0.0027    -1.443    -0.515    -0.481 -0.1491  0.8942  0.4222
              Bcc     0.0062     3.286     1.173     1.096  0.9832  0.0884  0.1599
 
              Baa    -0.0020    -1.053    -0.376    -0.351  0.1513 -0.4737  0.8676
     5 H(1)   Bbb    -0.0017    -0.883    -0.315    -0.295  0.1250  0.8798  0.4586
              Bcc     0.0036     1.936     0.691     0.646  0.9805 -0.0391 -0.1924
 
              Baa    -0.0015    -0.775    -0.277    -0.259 -0.2490 -0.4881  0.8365
     6 H(1)   Bbb    -0.0013    -0.687    -0.245    -0.229  0.0962  0.8470  0.5228
              Bcc     0.0027     1.462     0.522     0.488  0.9637 -0.2107  0.1640
 
              Baa    -0.0727    -2.802    -1.000    -0.935  0.4311 -0.3760  0.8202
     7 N(14)  Bbb    -0.0707    -2.728    -0.974    -0.910  0.5886  0.8062  0.0602
              Bcc     0.1434     5.530     1.973     1.845  0.6839 -0.4568 -0.5689
 
              Baa    -0.0028    -1.506    -0.537    -0.502  0.5763  0.7360 -0.3553
     8 H(1)   Bbb    -0.0023    -1.245    -0.444    -0.415  0.3123  0.2035  0.9279
              Bcc     0.0052     2.751     0.982     0.918  0.7552 -0.6457 -0.1126
 
              Baa    -0.0142    -7.581    -2.705    -2.529  0.1359 -0.6861  0.7147
     9 H(1)   Bbb    -0.0044    -2.329    -0.831    -0.777  0.9500  0.2949  0.1025
              Bcc     0.0186     9.910     3.536     3.306 -0.2811  0.6650  0.6919
 
              Baa    -0.0132    -7.064    -2.521    -2.356  0.6668  0.1771  0.7239
    10 H(1)   Bbb    -0.0060    -3.218    -1.148    -1.074 -0.2132  0.9761 -0.0425
              Bcc     0.0193    10.282     3.669     3.430  0.7141  0.1260 -0.6886
 
              Baa    -0.0019     0.135     0.048     0.045  0.6546  0.7489  0.1035
    11 O(17)  Bbb    -0.0016     0.116     0.041     0.039 -0.4052  0.2320  0.8843
              Bcc     0.0035    -0.251    -0.089    -0.084  0.6382 -0.6208  0.4553
 
              Baa    -0.0012    -0.662    -0.236    -0.221  0.6549  0.7532  0.0617
    12 H(1)   Bbb    -0.0012    -0.627    -0.224    -0.209 -0.2962  0.1807  0.9379
              Bcc     0.0024     1.289     0.460     0.430  0.6953 -0.6325  0.3414
 
              Baa    -0.0100     0.721     0.257     0.240  0.0053  0.7843  0.6203
    13 O(17)  Bbb    -0.0087     0.633     0.226     0.211  0.8440  0.3292 -0.4235
              Bcc     0.0187    -1.354    -0.483    -0.452  0.5363 -0.5258  0.6602
 
              Baa    -0.0019    -1.014    -0.362    -0.338  0.3079 -0.5197  0.7969
    14 H(1)   Bbb    -0.0015    -0.808    -0.288    -0.269  0.3192  0.8455  0.4281
              Bcc     0.0034     1.821     0.650     0.608  0.8963 -0.1226 -0.4262
 
              Baa    -0.0034    -0.461    -0.164    -0.154  0.4040 -0.1404  0.9039
    15 C(13)  Bbb    -0.0027    -0.358    -0.128    -0.119 -0.2195  0.9444  0.2448
              Bcc     0.0061     0.819     0.292     0.273  0.8880  0.2973 -0.3508
 
              Baa    -0.0926     6.698     2.390     2.234  0.8156 -0.4477 -0.3666
    16 O(17)  Bbb    -0.0760     5.502     1.963     1.835  0.1533 -0.4436  0.8830
              Bcc     0.1686   -12.200    -4.353    -4.069  0.5579  0.7764  0.2932
 
              Baa    -0.0140    -7.454    -2.660    -2.486  0.4983  0.0153  0.8669
    17 H(1)   Bbb    -0.0062    -3.297    -1.176    -1.100  0.6117  0.7023 -0.3640
              Bcc     0.0201    10.750     3.836     3.586 -0.6144  0.7117  0.3406
 
              Baa    -0.0019    -0.992    -0.354    -0.331  0.2626  0.6028  0.7534
    18 H(1)   Bbb    -0.0017    -0.908    -0.324    -0.303 -0.5738  0.7253 -0.3803
              Bcc     0.0036     1.900     0.678     0.634  0.7757  0.3325 -0.5364
 
              Baa    -0.0013    -0.713    -0.255    -0.238 -0.2463  0.9401 -0.2355
    19 H(1)   Bbb    -0.0010    -0.556    -0.198    -0.185  0.0886  0.2638  0.9605
              Bcc     0.0024     1.269     0.453     0.423  0.9651  0.2158 -0.1483
 
              Baa    -0.0143    -1.924    -0.687    -0.642  0.1442 -0.4057  0.9026
    20 C(13)  Bbb     0.0021     0.285     0.102     0.095 -0.3188  0.8445  0.4305
              Bcc     0.0122     1.639     0.585     0.547  0.9368  0.3498  0.0076
 
              Baa    -0.0136    -7.257    -2.589    -2.421  0.3408  0.9160  0.2119
    21 H(1)   Bbb    -0.0057    -3.033    -1.082    -1.012  0.8319 -0.3988  0.3860
              Bcc     0.0193    10.290     3.672     3.432 -0.4380 -0.0447  0.8979
 
              Baa    -0.0777    -2.998    -1.070    -1.000  0.5617  0.0443  0.8262
    22 N(14)  Bbb    -0.0758    -2.924    -1.043    -0.975  0.1067  0.9863 -0.1255
              Bcc     0.1536     5.923     2.113     1.976  0.8205 -0.1586 -0.5493
 
              Baa    -0.0081    -1.090    -0.389    -0.364  0.1762 -0.4988  0.8486
    23 C(13)  Bbb    -0.0028    -0.369    -0.132    -0.123 -0.2436  0.8132  0.5286
              Bcc     0.0109     1.459     0.521     0.487  0.9537  0.2999 -0.0217
 
              Baa    -0.0017    -0.882    -0.315    -0.294  0.2385 -0.5697  0.7865
    24 H(1)   Bbb    -0.0012    -0.643    -0.229    -0.214 -0.4132  0.6734  0.6130
              Bcc     0.0029     1.525     0.544     0.509  0.8789  0.4712  0.0748
 
              Baa    -0.0080     0.578     0.206     0.193  0.0890 -0.5066  0.8576
    25 O(17)  Bbb    -0.0025     0.180     0.064     0.060 -0.4106  0.7658  0.4950
              Bcc     0.0105    -0.758    -0.270    -0.253  0.9075  0.3962  0.1398
 
              Baa    -0.0043    -2.271    -0.810    -0.758  0.1578  0.9382 -0.3079
    26 H(1)   Bbb    -0.0035    -1.850    -0.660    -0.617 -0.1507  0.3310  0.9315
              Bcc     0.0077     4.121     1.471     1.375  0.9759 -0.1006  0.1936
 
              Baa    -4.0059  -567.165  -202.379  -189.186  0.3460 -0.4331  0.8323
    27 Cu(63) Bbb     1.1408   161.522    57.635    53.878  0.4869  0.8411  0.2353
              Bcc     2.8651   405.644   144.744   135.308  0.8020 -0.3238 -0.5019
 
              Baa    -0.2530   -13.242    -4.725    -4.417  0.8447 -0.2932 -0.4479
    28 Cl(35) Bbb    -0.2498   -13.074    -4.665    -4.361  0.3176 -0.3989  0.8602
              Bcc     0.5028    26.316     9.390     8.778  0.4309  0.8688  0.2438
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 10:30:46 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Thu Jul  1 10:30:55 2021, MaxMem=  4294967296 cpu:       136.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 10:30:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 10:34:30 2021, MaxMem=  4294967296 cpu:      3438.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.24790152D+00-2.25138413D+00-1.66301514D+00
 Polarizability= 1.78270808D+02 2.05327088D+00 1.54371685D+02
                -6.22668731D+00 4.94147462D+00 1.34300957D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000657324   -0.004263478   -0.002325536
      2        6          -0.000820736    0.001079006    0.001186595
      3        6           0.000265280   -0.000563473   -0.000368969
      4        1           0.000087508   -0.000252185    0.000728693
      5        1          -0.000507777   -0.000570866   -0.000230642
      6        1          -0.000475209    0.000534830    0.000190899
      7        7           0.004290617   -0.002110890    0.001768040
      8        1          -0.000033163   -0.000679669   -0.001300137
      9        1           0.000402789    0.000078011   -0.001581236
     10        1          -0.001047774   -0.001179946   -0.000640262
     11        8          -0.001482260    0.003616151    0.000511143
     12        1          -0.002638228    0.000905148   -0.001170849
     13        8           0.008403903   -0.001532831    0.004174159
     14        1           0.000322070   -0.000153473    0.000464389
     15        6          -0.000363339   -0.001241977    0.000508856
     16        8          -0.014291243   -0.005604052   -0.000068876
     17        1           0.000111548   -0.000192632    0.002705565
     18        1           0.000200492    0.001293445   -0.000169354
     19        1           0.000422230    0.000266733    0.000150320
     20        6           0.010528274    0.001299991    0.002032935
     21        1           0.000018853   -0.005531336   -0.001207558
     22        7          -0.002306244    0.002679896   -0.002030985
     23        6           0.001759596    0.000951800   -0.000998378
     24        1           0.003047389    0.000653194   -0.000486710
     25        8          -0.002448241   -0.000038682   -0.000222373
     26        1           0.000388944   -0.000819966    0.000804453
     27       29          -0.007180988    0.009883961    0.003691816
     28       17           0.004003034    0.001493289   -0.006115997
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014291243 RMS     0.003147262
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 10:34:30 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.014295586 RMS     0.003259473
 Search for a local minimum.
 Step number   1 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32595D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00156   0.00197   0.00296   0.00338   0.00426
     Eigenvalues ---    0.00655   0.01233   0.01260   0.01316   0.02488
     Eigenvalues ---    0.03253   0.03456   0.03677   0.03872   0.04148
     Eigenvalues ---    0.04379   0.04480   0.04704   0.04826   0.04830
     Eigenvalues ---    0.04893   0.04962   0.05520   0.05588   0.05770
     Eigenvalues ---    0.05984   0.06301   0.06827   0.07491   0.08221
     Eigenvalues ---    0.08943   0.09624   0.10495   0.11220   0.13032
     Eigenvalues ---    0.13284   0.13344   0.14221   0.14492   0.14997
     Eigenvalues ---    0.15936   0.16410   0.17452   0.17673   0.18112
     Eigenvalues ---    0.19636   0.20575   0.21241   0.24897   0.25489
     Eigenvalues ---    0.25728   0.28269   0.28979   0.31084   0.32117
     Eigenvalues ---    0.35135   0.35832   0.36195   0.36363   0.36494
     Eigenvalues ---    0.36519   0.36860   0.36917   0.37165   0.37264
     Eigenvalues ---    0.41811   0.45178   0.45697   0.47894   0.48247
     Eigenvalues ---    0.48773   0.53824   0.56703   0.57146   0.58118
     Eigenvalues ---    0.91531   0.94535   1.10764
 RFO step:  Lambda=-5.30849333D-03 EMin= 1.56075302D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05052372 RMS(Int)=  0.00264584
 Iteration  2 RMS(Cart)=  0.00863065 RMS(Int)=  0.00006174
 Iteration  3 RMS(Cart)=  0.00003037 RMS(Int)=  0.00006023
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006023
 ITry= 1 IFail=0 DXMaxC= 2.44D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86521   0.00099   0.00000   0.00358   0.00358   2.86879
    R2        2.47956   0.00602   0.00000   0.00421   0.00421   2.48378
    R3        2.27374   0.00942   0.00000   0.01207   0.01207   2.28581
    R4        2.88605   0.00096   0.00000   0.00218   0.00218   2.88823
    R5        2.78064  -0.00244   0.00000   0.00158   0.00158   2.78222
    R6        2.05178   0.00094   0.00000   0.00229   0.00229   2.05406
    R7        2.04725   0.00075   0.00000   0.00179   0.00179   2.04904
    R8        2.04864   0.00074   0.00000   0.00162   0.00162   2.05026
    R9        2.04712   0.00075   0.00000   0.00223   0.00223   2.04936
   R10        1.90742   0.00160   0.00000   0.00290   0.00290   1.91032
   R11        1.90559   0.00151   0.00000   0.00238   0.00238   1.90797
   R12        3.86939  -0.00501   0.00000  -0.02120  -0.02120   3.84819
   R13        1.80837   0.00280   0.00000   0.00519   0.00519   1.81357
   R14        2.04745   0.00056   0.00000   0.00145   0.00145   2.04889
   R15        2.04900   0.00110   0.00000   0.00268   0.00268   2.05168
   R16        2.05105   0.00027   0.00000   0.00102   0.00102   2.05207
   R17        2.87714   0.00086   0.00000  -0.00078  -0.00078   2.87637
   R18        2.28737   0.01430   0.00000   0.01712   0.01712   2.30450
   R19        1.90362   0.00195   0.00000   0.00385   0.00385   1.90746
   R20        2.86526  -0.00120   0.00000   0.00230   0.00230   2.86755
   R21        2.46462   0.00107   0.00000  -0.00525  -0.00525   2.45937
   R22        1.92441  -0.00527   0.00000  -0.01126  -0.01126   1.91315
   R23        2.77272  -0.00197   0.00000   0.00470   0.00470   2.77742
   R24        3.82697  -0.00267   0.00000   0.01042   0.01042   3.83739
   R25        2.05512   0.00074   0.00000   0.00240   0.00240   2.05752
   R26        1.80794   0.00274   0.00000   0.00529   0.00529   1.81323
   R27        4.38727  -0.00705   0.00000  -0.08981  -0.08981   4.29746
    A1        2.05354   0.00015   0.00000   0.00294   0.00294   2.05648
    A2        2.14088  -0.00145   0.00000   0.00109   0.00109   2.14197
    A3        2.08834   0.00130   0.00000  -0.00401  -0.00401   2.08433
    A4        1.91757   0.00192   0.00000   0.00251   0.00252   1.92009
    A5        1.90461  -0.00498   0.00000  -0.01047  -0.01047   1.89415
    A6        1.88364   0.00163   0.00000   0.00396   0.00395   1.88759
    A7        1.93879   0.00198   0.00000   0.00371   0.00371   1.94250
    A8        1.90488  -0.00114   0.00000   0.00054   0.00053   1.90542
    A9        1.91350   0.00060   0.00000  -0.00023  -0.00023   1.91327
   A10        1.92936   0.00017   0.00000   0.00287   0.00287   1.93223
   A11        1.90423   0.00039   0.00000   0.00084   0.00084   1.90507
   A12        1.93964  -0.00018   0.00000  -0.00242  -0.00242   1.93722
   A13        1.90382  -0.00018   0.00000  -0.00036  -0.00036   1.90345
   A14        1.90386  -0.00011   0.00000  -0.00121  -0.00121   1.90265
   A15        1.88203  -0.00011   0.00000   0.00024   0.00024   1.88227
   A16        1.91394   0.00204   0.00000   0.00155   0.00150   1.91544
   A17        1.91034   0.00273   0.00000   0.00639   0.00656   1.91690
   A18        2.04577  -0.01069   0.00000  -0.05054  -0.05058   1.99519
   A19        1.85372  -0.00107   0.00000   0.00291   0.00270   1.85642
   A20        1.83165   0.00341   0.00000   0.01716   0.01681   1.84846
   A21        1.89812   0.00431   0.00000   0.02727   0.02718   1.92530
   A22        1.97658   0.00209   0.00000   0.00789   0.00789   1.98447
   A23        1.89629  -0.00012   0.00000   0.00128   0.00127   1.89756
   A24        1.86417  -0.00032   0.00000  -0.00050  -0.00050   1.86367
   A25        1.89994   0.00008   0.00000  -0.00059  -0.00059   1.89935
   A26        1.90450  -0.00062   0.00000  -0.00427  -0.00427   1.90023
   A27        1.93899   0.00054   0.00000   0.00508   0.00508   1.94407
   A28        1.95755   0.00039   0.00000  -0.00113  -0.00113   1.95643
   A29        2.11781  -0.00838   0.00000  -0.00766  -0.00767   2.11015
   A30        2.07804   0.00268   0.00000  -0.00601  -0.00601   2.07203
   A31        2.08664   0.00566   0.00000   0.01348   0.01348   2.10011
   A32        1.87107  -0.00241   0.00000  -0.01603  -0.01602   1.85505
   A33        1.92475   0.00225   0.00000   0.00318   0.00319   1.92793
   A34        1.92154   0.00632   0.00000   0.00495   0.00495   1.92649
   A35        1.91692   0.00484   0.00000   0.00923   0.00923   1.92615
   A36        1.86033   0.00022   0.00000   0.00237   0.00237   1.86270
   A37        1.96584  -0.01089   0.00000  -0.00434  -0.00434   1.96150
   A38        1.99611   0.00752   0.00000   0.01126   0.01127   2.00738
   A39        1.97313   0.00317   0.00000   0.00538   0.00538   1.97850
   A40        1.91234  -0.00236   0.00000  -0.00419  -0.00417   1.90817
   A41        1.87015  -0.01034   0.00000  -0.00604  -0.00611   1.86405
   A42        1.82206  -0.00014   0.00000  -0.00205  -0.00207   1.81999
   A43        1.88089   0.00165   0.00000  -0.00583  -0.00584   1.87505
   A44        1.97118   0.00280   0.00000   0.01484   0.01484   1.98602
   A45        1.70187   0.00017   0.00000  -0.00818  -0.00818   1.69369
   A46        1.65872   0.00004   0.00000  -0.00653  -0.00653   1.65219
   A47        3.36059   0.00022   0.00000  -0.01471  -0.01471   3.34588
   A48        3.21620  -0.00604   0.00000  -0.10425  -0.10425   3.11195
    D1       -1.29370   0.00003   0.00000   0.00183   0.00183  -1.29187
    D2        2.85987  -0.00043   0.00000   0.00238   0.00237   2.86224
    D3        0.78157   0.00071   0.00000   0.00626   0.00627   0.78784
    D4        1.81621   0.00014   0.00000   0.00258   0.00258   1.81879
    D5       -0.31341  -0.00032   0.00000   0.00313   0.00312  -0.31029
    D6       -2.39171   0.00082   0.00000   0.00701   0.00702  -2.38469
    D7       -0.08654   0.00015   0.00000   0.00814   0.00814  -0.07840
    D8        3.08575   0.00010   0.00000   0.00732   0.00732   3.09307
    D9       -1.10888   0.00212   0.00000   0.00399   0.00399  -1.10489
   D10        3.08077   0.00198   0.00000   0.00213   0.00213   3.08291
   D11        1.00780   0.00198   0.00000   0.00278   0.00278   1.01058
   D12        1.00027  -0.00157   0.00000  -0.00505  -0.00505   0.99522
   D13       -1.09326  -0.00171   0.00000  -0.00691  -0.00691  -1.10017
   D14        3.11695  -0.00171   0.00000  -0.00626  -0.00627   3.11069
   D15        3.11214  -0.00031   0.00000  -0.00262  -0.00262   3.10952
   D16        1.01861  -0.00045   0.00000  -0.00448  -0.00448   1.01413
   D17       -1.05436  -0.00045   0.00000  -0.00384  -0.00383  -1.05820
   D18       -1.65615   0.00114   0.00000   0.01149   0.01140  -1.64475
   D19        2.59998  -0.00029   0.00000   0.00345   0.00349   2.60347
   D20        0.42867  -0.00021   0.00000   0.00004   0.00007   0.42875
   D21        2.51027   0.00078   0.00000   0.01291   0.01283   2.52310
   D22        0.48321  -0.00065   0.00000   0.00487   0.00491   0.48812
   D23       -1.68809  -0.00056   0.00000   0.00146   0.00150  -1.68660
   D24        0.40348   0.00054   0.00000   0.00999   0.00992   0.41340
   D25       -1.62358  -0.00089   0.00000   0.00196   0.00200  -1.62157
   D26        2.48830  -0.00081   0.00000  -0.00146  -0.00141   2.48689
   D27        1.41145   0.00075   0.00000   0.09714   0.09704   1.50850
   D28       -2.74370  -0.00076   0.00000   0.08029   0.08001  -2.66369
   D29       -0.76599   0.00155   0.00000   0.10386   0.10424  -0.66175
   D30        3.13919  -0.00278   0.00000  -0.00553  -0.00550   3.13369
   D31        0.99248   0.00266   0.00000  -0.01074  -0.01076   0.98173
   D32       -1.10565   0.00013   0.00000  -0.00394  -0.00394  -1.10959
   D33        1.05176  -0.00302   0.00000  -0.00984  -0.00982   1.04194
   D34       -1.09495   0.00243   0.00000  -0.01505  -0.01508  -1.11003
   D35        3.09010  -0.00010   0.00000  -0.00826  -0.00826   3.08184
   D36       -1.08495  -0.00288   0.00000  -0.00721  -0.00718  -1.09213
   D37        3.05152   0.00256   0.00000  -0.01242  -0.01244   3.03909
   D38        0.95339   0.00003   0.00000  -0.00562  -0.00562   0.94777
   D39       -2.47432  -0.00165   0.00000  -0.02226  -0.02225  -2.49657
   D40       -0.27288  -0.00027   0.00000  -0.01194  -0.01195  -0.28483
   D41        1.71920  -0.00282   0.00000  -0.02198  -0.02198   1.69722
   D42        0.70766  -0.00034   0.00000  -0.01671  -0.01670   0.69096
   D43        2.90911   0.00104   0.00000  -0.00639  -0.00640   2.90271
   D44       -1.38200  -0.00150   0.00000  -0.01643  -0.01643  -1.39843
   D45        3.12309   0.00086   0.00000   0.00764   0.00764   3.13073
   D46       -0.05797  -0.00068   0.00000   0.00216   0.00216  -0.05581
   D47       -1.45954  -0.00044   0.00000  -0.03152  -0.03153  -1.49106
   D48        2.60858  -0.00452   0.00000  -0.04530  -0.04528   2.56330
   D49        0.65648  -0.00027   0.00000  -0.03742  -0.03743   0.61905
   D50        0.59881   0.00092   0.00000  -0.04361  -0.04362   0.55519
   D51       -1.61626  -0.00316   0.00000  -0.05739  -0.05737  -1.67363
   D52        2.71483   0.00109   0.00000  -0.04951  -0.04952   2.66530
   D53        2.66936  -0.00251   0.00000  -0.03720  -0.03721   2.63215
   D54        0.45428  -0.00659   0.00000  -0.05098  -0.05096   0.40333
   D55       -1.49782  -0.00234   0.00000  -0.04310  -0.04311  -1.54093
   D56        0.51192  -0.00232   0.00000  -0.13358  -0.13358   0.37834
   D57       -1.51184  -0.00281   0.00000  -0.11849  -0.11849  -1.63033
   D58        2.66799  -0.00249   0.00000  -0.12887  -0.12887   2.53912
         Item               Value     Threshold  Converged?
 Maximum Force            0.014296     0.000450     NO 
 RMS     Force            0.003259     0.000300     NO 
 Maximum Displacement     0.244114     0.001800     NO 
 RMS     Displacement     0.050976     0.001200     NO 
 Predicted change in Energy=-2.978571D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 10:34:30 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.135336    1.512148   -0.285595
      2          6           0       -2.713808    0.329930   -1.042136
      3          6           0       -3.863239   -0.288282   -0.246788
      4          1           0       -3.506416   -0.685534    0.696922
      5          1           0       -4.304424   -1.092834   -0.825726
      6          1           0       -4.638564    0.444315   -0.051199
      7          7           0       -1.638147   -0.647940   -1.275268
      8          1           0       -3.092415    0.690259   -1.995189
      9          1           0       -1.226244   -0.492142   -2.185198
     10          1           0       -2.021963   -1.581631   -1.292833
     11          8           0       -2.834939    2.624494   -0.257700
     12          1           0       -3.632351    2.592174   -0.790720
     13          8           0       -1.083822    1.456420    0.309669
     14          1           0        4.187401    0.388766    1.720920
     15          6           0        3.888899    0.780133    0.754858
     16          8           0        1.070034    0.217798   -1.438603
     17          1           0        1.775224   -0.971485    1.748241
     18          1           0        3.550153    1.803642    0.883050
     19          1           0        4.776057    0.779537    0.128639
     20          6           0        2.253856    0.328046   -1.167376
     21          1           0        1.498700    0.616969    1.616659
     22          7           0        1.625404   -0.231204    1.078615
     23          6           0        2.786502   -0.102358    0.186756
     24          1           0        3.977291    0.842890   -1.789166
     25          8           0        3.065624    0.775793   -2.080781
     26          1           0        3.178701   -1.103464    0.015194
     27         29           0       -0.103007   -0.539689    0.058316
     28         17           0       -1.012009   -1.896841    1.640550
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518099   0.000000
     3  C    2.495738   1.528384   0.000000
     4  H    2.770380   2.164189   1.084306   0.000000
     5  H    3.432581   2.145029   1.084950   1.766682   0.000000
     6  H    2.731549   2.167885   1.084473   1.765787   1.753388
     7  N    2.427475   1.472287   2.477532   2.716868   2.740265
     8  H    2.124668   1.086964   2.146770   3.051502   2.452759
     9  H    2.907253   2.048229   3.279137   3.680108   3.418214
    10  H    3.255588   2.048308   2.481383   2.639264   2.380491
    11  O    1.314358   2.427969   3.088978   3.509768   4.037396
    12  H    1.913808   2.454522   2.940442   3.601709   3.745957
    13  O    1.209598   2.398585   3.328482   3.256823   4.261466
    14  H    6.727934   7.434019   8.315232   7.835656   8.988417
    15  C    6.157093   6.857668   7.889262   7.539378   8.552005
    16  O    3.644060   3.806209   5.100366   5.130338   5.565804
    17  H    5.059387   5.443463   6.019898   5.392843   6.603192
    18  H    5.811668   6.716798   7.785311   7.485038   8.544230
    19  H    6.962446   7.594138   8.713129   8.430227   9.320499
    20  C    4.630836   4.969243   6.216607   6.138703   6.719126
    21  H    4.198349   4.989670   5.748244   5.252963   6.524180
    22  N    4.363887   4.862223   5.646694   5.166011   6.287430
    23  C    5.201369   5.652474   6.666453   6.340440   7.231002
    24  H    6.330311   6.752184   8.070464   8.032594   8.559325
    25  O    5.551116   5.888923   7.246028   7.283049   7.706136
    26  H    5.930505   6.155829   7.093805   6.732770   7.530233
    27  Cu   2.908380   2.963699   3.780958   3.465873   4.328903
    28  Cl   4.073464   3.879618   3.778759   2.929123   4.191532
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.419630   0.000000
     8  H    2.496029   2.103321   0.000000
     9  H    4.132171   1.010896   2.217379   0.000000
    10  H    3.534503   1.009654   2.607807   1.617551   0.000000
    11  O    2.837056   3.629957   2.612743   4.002071   4.407258
    12  H    2.484483   3.835359   2.315072   4.152942   4.501791
    13  O    3.713594   2.692143   3.151796   3.168839   3.560600
    14  H    9.002286   6.632414   8.179003   6.733596   7.177839
    15  C    8.572055   6.058799   7.503971   6.035504   6.686498
    16  O    5.879141   2.847881   4.225990   2.516806   3.580452
    17  H    6.810224   4.571366   6.361491   4.970968   4.902962
    18  H    8.353184   6.130827   7.324452   6.123622   6.873355
    19  H    9.422303   6.719423   8.150550   6.557334   7.335446
    20  C    6.983182   4.013960   5.422092   3.717495   4.684574
    21  H    6.362199   4.450061   5.842017   4.807241   5.068930
    22  N    6.400789   4.045392   5.705714   4.341942   4.555294
    23  C    7.448965   4.691769   6.320664   4.677631   5.243927
    24  H    8.798429   5.832650   7.074354   5.386644   6.489661
    25  O    7.973932   4.980093   6.159228   4.476460   5.662318
    26  H    7.969295   5.007476   6.825392   4.961751   5.383909
    27  Cu   4.642363   2.036374   3.829649   2.509438   2.567808
    28  Cl   4.636262   3.233234   4.923391   4.081107   3.118349
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959698   0.000000
    13  O    2.180073   2.999299   0.000000
    14  H    7.630641   8.503638   5.560333   0.000000
    15  C    7.045349   7.889329   5.038205   1.084227   0.000000
    16  O    4.736617   5.307527   3.038048   4.441823   3.615728
    17  H    6.181300   6.956138   4.017257   2.769409   2.919349
    18  H    6.537929   7.416984   4.682206   1.763515   1.085703
    19  H    7.840943   8.650560   5.901620   1.742003   1.085909
    20  C    5.656591   6.317878   3.820338   3.476283   2.563735
    21  H    5.130674   6.002049   3.013689   2.700381   2.546050
    22  N    5.462180   6.253787   3.283177   2.713070   2.500206
    23  C    6.263695   7.029768   4.174243   2.134802   1.522107
    24  H    7.205968   7.871692   5.513292   3.545572   2.546332
    25  O    6.446546   7.058779   4.836879   3.982600   2.952736
    26  H    7.080679   7.790870   4.980845   2.480671   2.144627
    27  Cu   4.192300   4.794340   2.238220   4.694027   4.261739
    28  Cl   5.231530   5.738338   3.608429   5.680170   5.654162
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.473854   0.000000
    18  H    3.749128   3.405914   0.000000
    19  H    4.062807   3.833299   1.766569   0.000000
    20  C    1.219488   3.227800   2.839369   2.871410   0.000000
    21  H    3.110903   1.617703   2.480893   3.603012   2.899067
    22  N    2.616567   1.009387   2.807757   3.442479   2.398372
    23  C    2.385489   2.053363   2.168138   2.177026   1.517444
    24  H    2.994290   4.544700   2.871625   2.078465   1.903133
    25  O    2.169361   4.402217   3.174198   2.794124   1.301442
    26  H    2.881966   2.233969   3.056536   2.471863   2.074375
    27  Cu   2.047090   2.563210   4.417801   5.054757   2.794653
    28  Cl   4.276423   2.938801   5.922896   6.553669   4.847726
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012394   0.000000
    23  C    2.054382   1.469749   0.000000
    24  H    4.218304   3.861245   2.493139   0.000000
    25  O    4.018897   3.615253   2.447608   0.959520   0.000000
    26  H    2.889114   2.074713   1.088791   2.771598   2.817357
    27  Cu   2.516299   2.030659   2.925238   4.687595   4.043074
    28  Cl   3.552953   3.169553   4.445489   6.645464   6.133382
                   26         27         28
    26  H    0.000000
    27  Cu   3.330061   0.000000
    28  Cl   4.564349   2.274118   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.61D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.014665   -1.288124    0.768760
      2          6           0        2.583903   -0.858857   -0.571509
      3          6           0        3.743263    0.114311   -0.359881
      4          1           0        3.398289    1.022910    0.120909
      5          1           0        4.177362    0.365414   -1.321974
      6          1           0        4.520821   -0.334143    0.248702
      7          7           0        1.505610   -0.242209   -1.361864
      8          1           0        2.950549   -1.745018   -1.083154
      9          1           0        1.082385   -0.936555   -1.962426
     10          1           0        1.889358    0.465295   -1.971436
     11          8           0        2.714347   -2.135891    1.489365
     12          1           0        3.505069   -2.455452    1.049298
     13          8           0        0.970651   -0.858973    1.203492
     14          1           0       -4.282393    0.903968    1.667031
     15          6           0       -3.996013   -0.013793    1.165784
     16          8           0       -1.204560   -0.993245   -0.913147
     17          1           0       -1.869801    1.953357    0.802269
     18          1           0       -3.655894   -0.726360    1.910981
     19          1           0       -4.890896   -0.403446    0.689807
     20          6           0       -2.384935   -0.896886   -0.622318
     21          1           0       -1.595242    0.639800    1.705679
     22          7           0       -1.728469    0.955133    0.752916
     23          6           0       -2.900603    0.299113    0.156340
     24          1           0       -4.116074   -1.675433   -0.759922
     25          8           0       -3.208094   -1.815892   -1.036549
     26          1           0       -3.294714    0.967281   -0.607659
     27         29           0       -0.012833    0.532443   -0.247834
     28         17           0        0.916053    2.577912    0.105493
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7640884      0.3528957      0.2928510
 Leave Link  202 at Thu Jul  1 10:34:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1576.2294398966 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2138
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     125
 GePol: Fraction of low-weight points (<1% of avg)   =       5.85%
 GePol: Cavity surface area                          =    287.947 Ang**2
 GePol: Cavity volume                                =    302.561 Ang**3
 Leave Link  301 at Thu Jul  1 10:34:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.77D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.47D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 10:34:31 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 10:34:31 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999963   -0.006176    0.000969   -0.005897 Ang=  -0.98 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05427069883    
 Leave Link  401 at Thu Jul  1 10:34:33 2021, MaxMem=  4294967296 cpu:        37.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13713132.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2133.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.18D-15 for   1099    823.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2133.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.62D-10 for   1188   1186.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.04D-14 for    472.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.86D-15 for   1623    336.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    124.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.65D-16 for   1947    130.
 E= -2747.57926392680    
 DIIS: error= 2.03D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57926392680     IErMin= 1 ErrMin= 2.03D-02
 ErrMax= 2.03D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-01 BMatP= 2.66D-01
 IDIUse=3 WtCom= 7.97D-01 WtEn= 2.03D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.80D-02 MaxDP=1.12D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.78D-02    CP:  9.48D-01
 E= -2744.98985612787     Delta-E=        2.589407798927 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.60D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.57926392680     IErMin= 1 ErrMin= 2.03D-02
 ErrMax= 8.60D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D+01 BMatP= 2.66D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D+00 0.144D-01
 Coeff:      0.986D+00 0.144D-01
 Gap=    -0.043 Goal=   None    Shift=    0.000
 Gap=     0.464 Goal=   None    Shift=    0.000
 RMSDP=1.20D-01 MaxDP=1.70D+01 DE= 2.59D+00 OVMax= 5.14D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.23D-03    CP:  8.59D-01  6.86D-02
 E= -2747.58692820768     Delta-E=       -2.597072079805 Rises=F Damp=F
 DIIS: error= 2.78D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58692820768     IErMin= 3 ErrMin= 2.78D-03
 ErrMax= 2.78D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-02 BMatP= 2.66D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-01 0.230D-01 0.963D+00
 Coeff:      0.138D-01 0.230D-01 0.963D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.83D-03 MaxDP=6.48D-01 DE=-2.60D+00 OVMax= 9.52D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.73D-03    CP:  8.26D-01  1.03D-01  1.08D+00
 E= -2747.58867953114     Delta-E=       -0.001751323464 Rises=F Damp=F
 DIIS: error= 5.46D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58867953114     IErMin= 4 ErrMin= 5.46D-04
 ErrMax= 5.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-03 BMatP= 1.69D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-02 0.725D-02 0.315D+00 0.680D+00
 Coeff:     -0.199D-02 0.725D-02 0.315D+00 0.680D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.21D-04 MaxDP=3.50D-02 DE=-1.75D-03 OVMax= 7.31D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.87D-04    CP:  8.25D-01  1.02D-01  1.09D+00  1.00D+00
 E= -2747.58891637711     Delta-E=       -0.000236845970 Rises=F Damp=F
 DIIS: error= 3.48D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58891637711     IErMin= 5 ErrMin= 3.48D-04
 ErrMax= 3.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.15D-04 BMatP= 1.78D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-02 0.177D-03 0.254D-01 0.367D+00 0.609D+00
 Coeff:     -0.103D-02 0.177D-03 0.254D-01 0.367D+00 0.609D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.87D-04 MaxDP=2.77D-02 DE=-2.37D-04 OVMax= 3.35D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.17D-04    CP:  8.25D-01  1.04D-01  1.09D+00  1.05D+00  1.08D+00
 E= -2747.58903563683     Delta-E=       -0.000119259717 Rises=F Damp=F
 DIIS: error= 5.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58903563683     IErMin= 6 ErrMin= 5.88D-05
 ErrMax= 5.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-05 BMatP= 6.15D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.480D-03-0.320D-03 0.123D-01 0.355D-01 0.107D+00 0.846D+00
 Coeff:     -0.480D-03-0.320D-03 0.123D-01 0.355D-01 0.107D+00 0.846D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=2.47D-02 DE=-1.19D-04 OVMax= 1.23D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.07D-05    CP:  8.27D-01  1.03D-01  1.09D+00  1.03D+00  1.09D+00
                    CP:  1.20D+00
 E= -2747.58904601643     Delta-E=       -0.000010379604 Rises=F Damp=F
 DIIS: error= 5.54D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58904601643     IErMin= 7 ErrMin= 5.54D-05
 ErrMax= 5.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.33D-06 BMatP= 2.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.964D-04-0.818D-04 0.943D-02-0.542D-01-0.910D-01 0.205D+00
 Coeff-Com:  0.931D+00
 Coeff:     -0.964D-04-0.818D-04 0.943D-02-0.542D-01-0.910D-01 0.205D+00
 Coeff:      0.931D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.83D-02 DE=-1.04D-05 OVMax= 1.33D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  8.27D-01  1.02D-01  1.09D+00  1.01D+00  1.09D+00
                    CP:  1.31D+00  1.41D+00
 E= -2747.58905198445     Delta-E=       -0.000005968016 Rises=F Damp=F
 DIIS: error= 4.78D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58905198445     IErMin= 8 ErrMin= 4.78D-05
 ErrMax= 4.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-06 BMatP= 7.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-04 0.111D-04-0.308D-02-0.914D-02-0.239D-01-0.157D+00
 Coeff-Com:  0.114D+00 0.108D+01
 Coeff:      0.658D-04 0.111D-04-0.308D-02-0.914D-02-0.239D-01-0.157D+00
 Coeff:      0.114D+00 0.108D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=1.85D-03 DE=-5.97D-06 OVMax= 1.39D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.46D-05    CP:  8.27D-01  1.02D-01  1.09D+00  1.01D+00  1.09D+00
                    CP:  1.34D+00  1.62D+00  1.63D+00
 E= -2747.58905624164     Delta-E=       -0.000004257187 Rises=F Damp=F
 DIIS: error= 3.95D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58905624164     IErMin= 9 ErrMin= 3.95D-05
 ErrMax= 3.95D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-06 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-04 0.387D-04-0.281D-02 0.149D-01 0.238D-01-0.978D-01
 Coeff-Com: -0.303D+00 0.194D+00 0.117D+01
 Coeff:      0.535D-04 0.387D-04-0.281D-02 0.149D-01 0.238D-01-0.978D-01
 Coeff:     -0.303D+00 0.194D+00 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.32D-05 MaxDP=4.16D-03 DE=-4.26D-06 OVMax= 1.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.01D-06    CP:  8.27D-01  1.02D-01  1.09D+00  1.01D+00  1.08D+00
                    CP:  1.31D+00  1.75D+00  2.40D+00  2.06D+00
 E= -2747.58905995793     Delta-E=       -0.000003716292 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58905995793     IErMin=10 ErrMin= 3.11D-05
 ErrMax= 3.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.80D-07 BMatP= 1.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-04-0.387D-05 0.374D-02 0.841D-02 0.250D-01 0.177D+00
 Coeff-Com: -0.185D+00-0.135D+01 0.265D+00 0.205D+01
 Coeff:     -0.456D-04-0.387D-05 0.374D-02 0.841D-02 0.250D-01 0.177D+00
 Coeff:     -0.185D+00-0.135D+01 0.265D+00 0.205D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.41D-05 MaxDP=8.67D-03 DE=-3.72D-06 OVMax= 3.30D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.93D-05    CP:  8.27D-01  1.02D-01  1.09D+00  9.96D-01  1.05D+00
                    CP:  1.23D+00  1.96D+00  3.00D+00  3.00D+00  2.84D+00
 E= -2747.58906529579     Delta-E=       -0.000005337864 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58906529579     IErMin=11 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-07 BMatP= 9.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-04-0.165D-04-0.136D-03-0.267D-02-0.257D-03 0.862D-01
 Coeff-Com:  0.917D-01-0.418D+00-0.416D+00 0.480D+00 0.118D+01
 Coeff:     -0.314D-04-0.165D-04-0.136D-03-0.267D-02-0.257D-03 0.862D-01
 Coeff:      0.917D-01-0.418D+00-0.416D+00 0.480D+00 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.06D-05 MaxDP=3.13D-03 DE=-5.34D-06 OVMax= 1.68D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  8.27D-01  1.02D-01  1.09D+00  9.97D-01  1.04D+00
                    CP:  1.20D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -2747.58906651287     Delta-E=       -0.000001217078 Rises=F Damp=F
 DIIS: error= 4.94D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58906651287     IErMin=12 ErrMin= 4.94D-06
 ErrMax= 4.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-07 BMatP= 3.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-06-0.743D-06-0.224D-02-0.386D-02-0.778D-02-0.142D-01
 Coeff-Com:  0.128D+00 0.256D+00-0.314D+00-0.501D+00 0.574D+00 0.885D+00
 Coeff:      0.176D-06-0.743D-06-0.224D-02-0.386D-02-0.778D-02-0.142D-01
 Coeff:      0.128D+00 0.256D+00-0.314D+00-0.501D+00 0.574D+00 0.885D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=2.54D-03 DE=-1.22D-06 OVMax= 7.12D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.98D-06    CP:  8.27D-01  1.02D-01  1.09D+00  1.00D+00  1.04D+00
                    CP:  1.18D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.70D+00
 E= -2747.58906672621     Delta-E=       -0.000000213334 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58906672621     IErMin=13 ErrMin= 2.94D-06
 ErrMax= 2.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-08 BMatP= 1.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-05 0.206D-05-0.128D-02-0.927D-03-0.243D-02-0.193D-01
 Coeff-Com:  0.376D-01 0.163D+00-0.503D-01-0.273D+00 0.179D-01 0.343D+00
 Coeff-Com:  0.786D+00
 Coeff:      0.785D-05 0.206D-05-0.128D-02-0.927D-03-0.243D-02-0.193D-01
 Coeff:      0.376D-01 0.163D+00-0.503D-01-0.273D+00 0.179D-01 0.343D+00
 Coeff:      0.786D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.27D-06 MaxDP=1.23D-03 DE=-2.13D-07 OVMax= 1.33D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  8.27D-01  1.02D-01  1.09D+00  1.00D+00  1.04D+00
                    CP:  1.17D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.95D+00  1.56D+00
 E= -2747.58906674870     Delta-E=       -0.000000022498 Rises=F Damp=F
 DIIS: error= 2.59D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58906674870     IErMin=14 ErrMin= 2.59D-06
 ErrMax= 2.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.07D-09 BMatP= 2.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-05 0.469D-06 0.106D-03 0.501D-03 0.110D-02-0.301D-03
 Coeff-Com: -0.190D-01-0.261D-01 0.604D-01 0.541D-01-0.128D+00-0.119D+00
 Coeff-Com:  0.228D+00 0.948D+00
 Coeff:      0.366D-05 0.469D-06 0.106D-03 0.501D-03 0.110D-02-0.301D-03
 Coeff:     -0.190D-01-0.261D-01 0.604D-01 0.541D-01-0.128D+00-0.119D+00
 Coeff:      0.228D+00 0.948D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.18D-06 MaxDP=6.34D-04 DE=-2.25D-08 OVMax= 7.37D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.96D-07    CP:  8.27D-01  1.02D-01  1.09D+00  1.00D+00  1.04D+00
                    CP:  1.17D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  2.06D+00  1.91D+00  1.57D+00
 E= -2747.58906675923     Delta-E=       -0.000000010526 Rises=F Damp=F
 DIIS: error= 2.15D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58906675923     IErMin=15 ErrMin= 2.15D-06
 ErrMax= 2.15D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.84D-09 BMatP= 7.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-05-0.463D-06 0.543D-03 0.285D-03 0.702D-03 0.667D-02
 Coeff-Com: -0.147D-01-0.582D-01 0.208D-01 0.101D+00-0.130D-01-0.133D+00
 Coeff-Com: -0.285D+00 0.675D-01 0.131D+01
 Coeff:     -0.280D-05-0.463D-06 0.543D-03 0.285D-03 0.702D-03 0.667D-02
 Coeff:     -0.147D-01-0.582D-01 0.208D-01 0.101D+00-0.130D-01-0.133D+00
 Coeff:     -0.285D+00 0.675D-01 0.131D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.10D-04 DE=-1.05D-08 OVMax= 7.92D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.48D-07    CP:  8.27D-01  1.02D-01  1.09D+00  1.00D+00  1.04D+00
                    CP:  1.17D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  2.12D+00  2.06D+00  1.89D+00  1.84D+00
 E= -2747.58906676933     Delta-E=       -0.000000010101 Rises=F Damp=F
 DIIS: error= 1.70D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58906676933     IErMin=16 ErrMin= 1.70D-06
 ErrMax= 1.70D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-09 BMatP= 3.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-05-0.567D-06-0.252D-04-0.213D-03-0.589D-03-0.791D-03
 Coeff-Com:  0.901D-02 0.202D-01-0.326D-01-0.353D-01 0.706D-01 0.674D-01
 Coeff-Com: -0.126D+00-0.527D+00-0.258D-01 0.158D+01
 Coeff:     -0.208D-05-0.567D-06-0.252D-04-0.213D-03-0.589D-03-0.791D-03
 Coeff:      0.901D-02 0.202D-01-0.326D-01-0.353D-01 0.706D-01 0.674D-01
 Coeff:     -0.126D+00-0.527D+00-0.258D-01 0.158D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.93D-06 MaxDP=4.62D-04 DE=-1.01D-08 OVMax= 9.45D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.75D-07    CP:  8.27D-01  1.02D-01  1.09D+00  1.00D+00  1.04D+00
                    CP:  1.16D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  2.13D+00  2.01D+00  1.85D+00  2.78D+00
                    CP:  2.75D+00
 E= -2747.58906677873     Delta-E=       -0.000000009397 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58906677873     IErMin=17 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-09 BMatP= 2.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-05 0.736D-07-0.561D-03-0.302D-03-0.762D-03-0.732D-02
 Coeff-Com:  0.183D-01 0.714D-01-0.345D-01-0.121D+00 0.414D-01 0.160D+00
 Coeff-Com:  0.243D+00-0.298D+00-0.137D+01 0.707D+00 0.160D+01
 Coeff:      0.125D-05 0.736D-07-0.561D-03-0.302D-03-0.762D-03-0.732D-02
 Coeff:      0.183D-01 0.714D-01-0.345D-01-0.121D+00 0.414D-01 0.160D+00
 Coeff:      0.243D+00-0.298D+00-0.137D+01 0.707D+00 0.160D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.29D-06 MaxDP=7.75D-04 DE=-9.40D-09 OVMax= 1.35D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  8.27D-01  1.02D-01  1.09D+00  1.00D+00  1.03D+00
                    CP:  1.15D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  2.13D+00  1.83D+00  1.55D+00  3.00D+00
                    CP:  3.00D+00  2.85D+00
 E= -2747.58906678625     Delta-E=       -0.000000007520 Rises=F Damp=F
 DIIS: error= 4.28D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58906678625     IErMin=18 ErrMin= 4.28D-07
 ErrMax= 4.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-10 BMatP= 1.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-06 0.266D-06 0.780D-05 0.673D-04 0.251D-03 0.284D-03
 Coeff-Com: -0.340D-02-0.778D-02 0.115D-01 0.134D-01-0.227D-01-0.269D-01
 Coeff-Com:  0.378D-01 0.177D+00 0.564D-01-0.537D+00-0.735D-01 0.137D+01
 Coeff:      0.658D-06 0.266D-06 0.780D-05 0.673D-04 0.251D-03 0.284D-03
 Coeff:     -0.340D-02-0.778D-02 0.115D-01 0.134D-01-0.227D-01-0.269D-01
 Coeff:      0.378D-01 0.177D+00 0.564D-01-0.537D+00-0.735D-01 0.137D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=3.30D-04 DE=-7.52D-09 OVMax= 5.60D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  8.27D-01  1.02D-01  1.09D+00  1.00D+00  1.03D+00
                    CP:  1.14D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  2.12D+00  1.68D+00  1.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.50D+00
 E= -2747.58906678743     Delta-E=       -0.000000001186 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58906678743     IErMin=19 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-11 BMatP= 2.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-07-0.836D-07 0.122D-03 0.560D-04 0.131D-03 0.164D-02
 Coeff-Com: -0.385D-02-0.160D-01 0.708D-02 0.268D-01-0.762D-02-0.338D-01
 Coeff-Com: -0.572D-01 0.587D-01 0.309D+00-0.142D+00-0.360D+00-0.402D-01
 Coeff-Com:  0.126D+01
 Coeff:     -0.901D-07-0.836D-07 0.122D-03 0.560D-04 0.131D-03 0.164D-02
 Coeff:     -0.385D-02-0.160D-01 0.708D-02 0.268D-01-0.762D-02-0.338D-01
 Coeff:     -0.572D-01 0.587D-01 0.309D+00-0.142D+00-0.360D+00-0.402D-01
 Coeff:      0.126D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.45D-04 DE=-1.19D-09 OVMax= 1.66D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  8.27D-01  1.02D-01  1.09D+00  1.00D+00  1.03D+00
                    CP:  1.14D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  2.12D+00  1.65D+00  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.63D+00  1.47D+00
 E= -2747.58906678754     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 8.86D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58906678754     IErMin=20 ErrMin= 8.86D-08
 ErrMax= 8.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-11 BMatP= 5.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-06-0.758D-07 0.204D-04-0.119D-04-0.613D-04 0.200D-03
 Coeff-Com:  0.407D-03-0.388D-03-0.210D-02 0.506D-03 0.496D-02 0.210D-02
 Coeff-Com: -0.196D-01-0.377D-01 0.306D-01 0.123D+00-0.326D-01-0.371D+00
 Coeff-Com:  0.183D+00 0.112D+01
 Coeff:     -0.197D-06-0.758D-07 0.204D-04-0.119D-04-0.613D-04 0.200D-03
 Coeff:      0.407D-03-0.388D-03-0.210D-02 0.506D-03 0.496D-02 0.210D-02
 Coeff:     -0.196D-01-0.377D-01 0.306D-01 0.123D+00-0.326D-01-0.371D+00
 Coeff:      0.183D+00 0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.48D-05 DE=-1.05D-10 OVMax= 5.40D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58906678773     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 4.06D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58906678773     IErMin=20 ErrMin= 4.06D-08
 ErrMax= 4.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-12 BMatP= 1.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-07-0.267D-04-0.129D-04-0.359D-04-0.352D-03 0.102D-02
 Coeff-Com:  0.387D-02-0.221D-02-0.649D-02 0.291D-02 0.867D-02 0.101D-01
 Coeff-Com: -0.238D-01-0.721D-01 0.668D-01 0.852D-01-0.802D-01-0.290D+00
 Coeff-Com:  0.263D+00 0.103D+01
 Coeff:     -0.616D-07-0.267D-04-0.129D-04-0.359D-04-0.352D-03 0.102D-02
 Coeff:      0.387D-02-0.221D-02-0.649D-02 0.291D-02 0.867D-02 0.101D-01
 Coeff:     -0.238D-01-0.721D-01 0.668D-01 0.852D-01-0.802D-01-0.290D+00
 Coeff:      0.263D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.47D-08 MaxDP=1.11D-05 DE=-1.96D-10 OVMax= 2.10D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.46D-08    CP:  1.00D+00
 E= -2747.58906678774     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58906678774     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.96D-13 BMatP= 3.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04-0.145D-05 0.642D-05-0.838D-04 0.175D-03 0.813D-03
 Coeff-Com: -0.167D-03-0.142D-02-0.153D-03 0.151D-02 0.579D-02 0.885D-03
 Coeff-Com: -0.216D-01-0.623D-02 0.251D-01 0.493D-01-0.100D+00-0.149D+00
 Coeff-Com:  0.239D+00 0.956D+00
 Coeff:     -0.113D-04-0.145D-05 0.642D-05-0.838D-04 0.175D-03 0.813D-03
 Coeff:     -0.167D-03-0.142D-02-0.153D-03 0.151D-02 0.579D-02 0.885D-03
 Coeff:     -0.216D-01-0.623D-02 0.251D-01 0.493D-01-0.100D+00-0.149D+00
 Coeff:      0.239D+00 0.956D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.85D-08 MaxDP=1.02D-05 DE=-1.00D-11 OVMax= 6.37D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.90D-08    CP:  1.00D+00  1.53D+00
 E= -2747.58906678773     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58906678774     IErMin=20 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-13 BMatP= 8.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-06 0.576D-05 0.249D-04-0.989D-04-0.347D-03 0.292D-03
 Coeff-Com:  0.555D-03-0.501D-03-0.832D-03 0.389D-03 0.439D-02 0.515D-02
 Coeff-Com: -0.143D-01-0.699D-02 0.316D-01 0.281D-01-0.104D+00-0.153D+00
 Coeff-Com:  0.288D+00 0.921D+00
 Coeff:      0.414D-06 0.576D-05 0.249D-04-0.989D-04-0.347D-03 0.292D-03
 Coeff:      0.555D-03-0.501D-03-0.832D-03 0.389D-03 0.439D-02 0.515D-02
 Coeff:     -0.143D-01-0.699D-02 0.316D-01 0.281D-01-0.104D+00-0.153D+00
 Coeff:      0.288D+00 0.921D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=2.98D-06 DE= 1.73D-11 OVMax= 3.80D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.57D-09    CP:  1.00D+00  1.75D+00  1.22D+00
 E= -2747.58906678773     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58906678774     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-13 BMatP= 2.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-05-0.210D-04 0.279D-04 0.165D-03-0.933D-04-0.242D-03
 Coeff-Com:  0.182D-03 0.337D-03-0.236D-03-0.141D-02-0.387D-03 0.430D-02
 Coeff-Com:  0.927D-04-0.134D-01 0.103D-01 0.400D-01-0.252D-01-0.221D+00
 Coeff-Com: -0.765D-01 0.128D+01
 Coeff:     -0.347D-05-0.210D-04 0.279D-04 0.165D-03-0.933D-04-0.242D-03
 Coeff:      0.182D-03 0.337D-03-0.236D-03-0.141D-02-0.387D-03 0.430D-02
 Coeff:      0.927D-04-0.134D-01 0.103D-01 0.400D-01-0.252D-01-0.221D+00
 Coeff:     -0.765D-01 0.128D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.34D-08 MaxDP=4.47D-06 DE= 9.09D-13 OVMax= 3.53D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.75D-09    CP:  1.00D+00  1.82D+00  1.12D+00  2.24D+00
 E= -2747.58906678783     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 9.20D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58906678783     IErMin=20 ErrMin= 9.20D-09
 ErrMax= 9.20D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.67D-14 BMatP= 1.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05 0.318D-04 0.880D-04-0.906D-04-0.164D-03 0.162D-03
 Coeff-Com:  0.265D-03 0.796D-06-0.165D-02-0.259D-02 0.529D-02 0.403D-02
 Coeff-Com: -0.113D-01-0.191D-01 0.417D-01 0.919D-01-0.103D+00-0.514D+00
 Coeff-Com: -0.149D+00 0.166D+01
 Coeff:     -0.149D-05 0.318D-04 0.880D-04-0.906D-04-0.164D-03 0.162D-03
 Coeff:      0.265D-03 0.796D-06-0.165D-02-0.259D-02 0.529D-02 0.403D-02
 Coeff:     -0.113D-01-0.191D-01 0.417D-01 0.919D-01-0.103D+00-0.514D+00
 Coeff:     -0.149D+00 0.166D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=1.95D-06 DE=-1.02D-10 OVMax= 4.88D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.34D-09    CP:  1.00D+00  1.88D+00  1.17D+00  3.00D+00  2.11D+00
 E= -2747.58906678778     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 7.00D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58906678783     IErMin=20 ErrMin= 7.00D-09
 ErrMax= 7.00D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.19D-14 BMatP= 8.67D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.24D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.45D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.55D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.55D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.56D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.111D-04-0.104D-03-0.550D-03-0.691D-05 0.152D-02 0.564D-03
 Coeff-Com: -0.309D-02-0.599D-02 0.434D-02 0.351D-01 0.583D-01-0.128D+00
 Coeff-Com: -0.737D+00 0.341D+00 0.143D+01
 Coeff:     -0.111D-04-0.104D-03-0.550D-03-0.691D-05 0.152D-02 0.564D-03
 Coeff:     -0.309D-02-0.599D-02 0.434D-02 0.351D-01 0.583D-01-0.128D+00
 Coeff:     -0.737D+00 0.341D+00 0.143D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=2.60D-06 DE= 4.64D-11 OVMax= 5.50D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.68D-09    CP:  1.00D+00  1.95D+00  1.21D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00
 E= -2747.58906678769     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 4.40D-09 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58906678783     IErMin=16 ErrMin= 4.40D-09
 ErrMax= 4.40D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-14 BMatP= 5.19D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.27D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.299D-04-0.563D-04 0.586D-03-0.121D-02-0.375D-03 0.508D-02
 Coeff-Com:  0.764D-03-0.229D-01-0.143D-01 0.111D+00 0.199D+00-0.398D+00
 Coeff-Com: -0.822D+00 0.825D+00 0.112D+01
 Coeff:     -0.299D-04-0.563D-04 0.586D-03-0.121D-02-0.375D-03 0.508D-02
 Coeff:      0.764D-03-0.229D-01-0.143D-01 0.111D+00 0.199D+00-0.398D+00
 Coeff:     -0.822D+00 0.825D+00 0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.94D-08 MaxDP=3.08D-06 DE= 8.91D-11 OVMax= 4.93D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.20D-09    CP:  1.00D+00  2.05D+00  1.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.28D+00
 E= -2747.58906678775     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.85D-09 at cycle  28 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58906678783     IErMin=16 ErrMin= 1.85D-09
 ErrMax= 1.85D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-14 BMatP= 2.93D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.90D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.580D-03 0.961D-03-0.257D-02-0.129D-02 0.588D-02 0.605D-02
 Coeff-Com: -0.204D-01-0.315D-01 0.550D-01 0.207D+00 0.879D-01-0.672D+00
 Coeff-Com: -0.120D+00 0.559D+00 0.925D+00
 Coeff:      0.580D-03 0.961D-03-0.257D-02-0.129D-02 0.588D-02 0.605D-02
 Coeff:     -0.204D-01-0.315D-01 0.550D-01 0.207D+00 0.879D-01-0.672D+00
 Coeff:     -0.120D+00 0.559D+00 0.925D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=1.54D-06 DE=-5.46D-11 OVMax= 2.52D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.54D-09    CP:  1.00D+00  2.11D+00  1.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.93D+00  1.67D+00
 E= -2747.58906678778     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 7.25D-10 at cycle  29 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.58906678783     IErMin=16 ErrMin= 7.25D-10
 ErrMax= 7.25D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-15 BMatP= 1.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.18D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.127D-03 0.148D-03 0.180D-03-0.615D-03 0.961D-05 0.294D-02
 Coeff-Com: -0.266D-03-0.210D-01-0.164D-01 0.141D+00 0.470D-01-0.282D+00
 Coeff-Com: -0.105D+00 0.338D+00 0.896D+00
 Coeff:     -0.127D-03 0.148D-03 0.180D-03-0.615D-03 0.961D-05 0.294D-02
 Coeff:     -0.266D-03-0.210D-01-0.164D-01 0.141D+00 0.470D-01-0.282D+00
 Coeff:     -0.105D+00 0.338D+00 0.896D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.46D-09 MaxDP=6.55D-07 DE=-2.91D-11 OVMax= 6.71D-08

 Error on total polarization charges =  0.01387
 SCF Done:  E(UBHandHLYP) =  -2747.58906679     A.U. after   29 cycles
            NFock= 29  Conv=0.55D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739198188183D+03 PE=-9.659945934917D+03 EE= 2.596929240050D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  1 10:38:53 2021, MaxMem=  4294967296 cpu:      4126.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15477504D+03


 **** Warning!!: The largest beta MO coefficient is  0.16904038D+03

 Leave Link  801 at Thu Jul  1 10:38:53 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 10:38:54 2021, MaxMem=  4294967296 cpu:         8.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 10:38:54 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     244
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 11:18:25 2021, MaxMem=  4294967296 cpu:      4445.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.51D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.19D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 1.62D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-03 4.87D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-05 6.48D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-07 3.94D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-09 4.53D-06.
     26 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-11 3.80D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-13 2.46D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.32D-15 4.93D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D-15 3.04D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 11:38:42 2021, MaxMem=  4294967296 cpu:     19354.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     244
 Leave Link  701 at Thu Jul  1 11:38:51 2021, MaxMem=  4294967296 cpu:       142.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 11:38:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 11:42:37 2021, MaxMem=  4294967296 cpu:      3600.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-2.06244865D+00-2.42798135D+00-1.32565036D+00
 Polarizability= 1.77886597D+02 1.52409530D+00 1.53288443D+02
                -6.33269125D+00 3.92236468D+00 1.34133899D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000514640    0.000142982   -0.000219653
      2        6          -0.000019709    0.000183645   -0.000173008
      3        6           0.000035992    0.000013865    0.000002397
      4        1           0.000034179   -0.000040266    0.000028397
      5        1           0.000006111   -0.000017146   -0.000018067
      6        1           0.000005604   -0.000059410    0.000025651
      7        7          -0.000216646    0.000061508   -0.000050100
      8        1          -0.000045243   -0.000007434   -0.000104416
      9        1           0.000133866   -0.000201931    0.000065696
     10        1          -0.000326122    0.000076571    0.000053381
     11        8           0.000100667   -0.000047498    0.000055733
     12        1          -0.000040833   -0.000055427    0.000126450
     13        8          -0.000370258    0.001187735    0.000322991
     14        1          -0.000042952    0.000037402    0.000038976
     15        6          -0.000103691    0.000168999    0.000044521
     16        8           0.001121080   -0.000044506   -0.000986513
     17        1          -0.000256242    0.000041365    0.000021871
     18        1           0.000139386    0.000087128   -0.000087355
     19        1          -0.000097665   -0.000098769   -0.000040776
     20        6           0.000068929   -0.000000228   -0.000061743
     21        1           0.000347171    0.000013476    0.000179912
     22        7           0.000183504    0.000054492   -0.000376639
     23        6          -0.000148675   -0.000096046   -0.000320409
     24        1           0.000197851    0.000252469   -0.000129882
     25        8           0.000115426    0.000101695    0.000006333
     26        1           0.000180290   -0.000089693    0.000326613
     27       29          -0.000404352   -0.000403330    0.000988763
     28       17          -0.000083028   -0.001261646    0.000280879
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001261646 RMS     0.000317879
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 11:42:37 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005446325 RMS     0.001007881
 Search for a local minimum.
 Step number   2 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10079D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.74D-03 DEPred=-2.98D-03 R= 9.21D-01
 TightC=F SS=  1.41D+00  RLast= 3.50D-01 DXNew= 5.0454D-01 1.0487D+00
 Trust test= 9.21D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00084   0.00164   0.00241   0.00265   0.00328
     Eigenvalues ---    0.00550   0.01042   0.01315   0.01461   0.01838
     Eigenvalues ---    0.02298   0.03445   0.03747   0.03862   0.03986
     Eigenvalues ---    0.04374   0.04496   0.04729   0.04815   0.04853
     Eigenvalues ---    0.04928   0.05251   0.05482   0.05587   0.05702
     Eigenvalues ---    0.05879   0.06215   0.06707   0.07668   0.08609
     Eigenvalues ---    0.09158   0.09858   0.10803   0.12121   0.13060
     Eigenvalues ---    0.13221   0.13401   0.14295   0.14460   0.15138
     Eigenvalues ---    0.15976   0.16299   0.16952   0.17561   0.17856
     Eigenvalues ---    0.19245   0.20488   0.21235   0.24585   0.25067
     Eigenvalues ---    0.25714   0.27426   0.30114   0.31124   0.33137
     Eigenvalues ---    0.34731   0.35976   0.36050   0.36235   0.36249
     Eigenvalues ---    0.36391   0.36575   0.36770   0.36982   0.37065
     Eigenvalues ---    0.42649   0.46980   0.47449   0.47920   0.48075
     Eigenvalues ---    0.49423   0.54197   0.55921   0.56452   0.78652
     Eigenvalues ---    0.87240   0.91353   1.50468
 RFO step:  Lambda=-1.04378972D-03 EMin= 8.35876282D-04
 Quintic linear search produced a step of -0.00953.
 Iteration  1 RMS(Cart)=  0.18525442 RMS(Int)=  0.01331753
 Iteration  2 RMS(Cart)=  0.05576546 RMS(Int)=  0.00070546
 Iteration  3 RMS(Cart)=  0.00138963 RMS(Int)=  0.00001073
 Iteration  4 RMS(Cart)=  0.00000073 RMS(Int)=  0.00001073
 ITry= 1 IFail=0 DXMaxC= 7.98D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86879   0.00078  -0.00003  -0.00147  -0.00150   2.86729
    R2        2.48378  -0.00011  -0.00004  -0.00454  -0.00458   2.47920
    R3        2.28581  -0.00022  -0.00011   0.00379   0.00367   2.28948
    R4        2.88823  -0.00003  -0.00002   0.00011   0.00009   2.88832
    R5        2.78222   0.00150  -0.00002   0.00107   0.00105   2.78327
    R6        2.05406   0.00011  -0.00002  -0.00044  -0.00046   2.05361
    R7        2.04904   0.00004  -0.00002   0.00054   0.00052   2.04956
    R8        2.05026   0.00001  -0.00002  -0.00046  -0.00047   2.04979
    R9        2.04936  -0.00003  -0.00002   0.00021   0.00019   2.04955
   R10        1.91032  -0.00004  -0.00003   0.00058   0.00056   1.91087
   R11        1.90797   0.00006  -0.00002   0.00044   0.00042   1.90839
   R12        3.84819   0.00083   0.00020  -0.01760  -0.01740   3.83079
   R13        1.81357  -0.00003  -0.00005   0.00079   0.00074   1.81431
   R14        2.04889   0.00002  -0.00001   0.00020   0.00018   2.04907
   R15        2.05168   0.00002  -0.00003   0.00032   0.00030   2.05198
   R16        2.05207  -0.00006  -0.00001   0.00025   0.00024   2.05231
   R17        2.87637   0.00001   0.00001   0.00106   0.00106   2.87743
   R18        2.30450  -0.00087  -0.00016  -0.00094  -0.00110   2.30339
   R19        1.90746  -0.00005  -0.00004  -0.00016  -0.00020   1.90727
   R20        2.86755   0.00056  -0.00002  -0.00052  -0.00054   2.86701
   R21        2.45937   0.00039   0.00005   0.00237   0.00242   2.46179
   R22        1.91315   0.00007   0.00011  -0.00027  -0.00017   1.91298
   R23        2.77742   0.00185  -0.00004  -0.00007  -0.00011   2.77731
   R24        3.83739   0.00084  -0.00010  -0.01349  -0.01359   3.82380
   R25        2.05752   0.00010  -0.00002   0.00104   0.00102   2.05853
   R26        1.81323   0.00017  -0.00005   0.00070   0.00065   1.81388
   R27        4.29746   0.00099   0.00086   0.00258   0.00344   4.30090
    A1        2.05648  -0.00083  -0.00003   0.00646   0.00643   2.06291
    A2        2.14197   0.00187  -0.00001  -0.00681  -0.00682   2.13515
    A3        2.08433  -0.00103   0.00004   0.00023   0.00026   2.08460
    A4        1.92009  -0.00086  -0.00002  -0.00353  -0.00358   1.91650
    A5        1.89415   0.00265   0.00010  -0.00467  -0.00459   1.88956
    A6        1.88759  -0.00076  -0.00004   0.00414   0.00411   1.89171
    A7        1.94250  -0.00123  -0.00004  -0.00321  -0.00327   1.93923
    A8        1.90542   0.00068  -0.00001   0.00567   0.00567   1.91109
    A9        1.91327  -0.00047   0.00000   0.00177   0.00178   1.91505
   A10        1.93223  -0.00003  -0.00003   0.00043   0.00041   1.93263
   A11        1.90507  -0.00002  -0.00001   0.00093   0.00092   1.90599
   A12        1.93722   0.00005   0.00002   0.00025   0.00028   1.93749
   A13        1.90345   0.00001   0.00000  -0.00300  -0.00300   1.90046
   A14        1.90265  -0.00001   0.00001   0.00057   0.00059   1.90323
   A15        1.88227  -0.00001   0.00000   0.00075   0.00074   1.88301
   A16        1.91544  -0.00065  -0.00001   0.00231   0.00230   1.91775
   A17        1.91690  -0.00135  -0.00006  -0.00250  -0.00256   1.91434
   A18        1.99519   0.00396   0.00048  -0.01411  -0.01363   1.98156
   A19        1.85642   0.00038  -0.00003   0.00034   0.00029   1.85672
   A20        1.84846  -0.00117  -0.00016   0.00566   0.00549   1.85396
   A21        1.92530  -0.00137  -0.00026   0.00954   0.00925   1.93455
   A22        1.98447  -0.00002  -0.00008   0.00198   0.00190   1.98638
   A23        1.89756  -0.00004  -0.00001   0.00181   0.00179   1.89935
   A24        1.86367   0.00008   0.00000  -0.00003  -0.00002   1.86365
   A25        1.89935   0.00002   0.00001   0.00364   0.00364   1.90298
   A26        1.90023  -0.00002   0.00004   0.00139   0.00143   1.90166
   A27        1.94407   0.00021  -0.00005   0.00212   0.00207   1.94614
   A28        1.95643  -0.00025   0.00001  -0.00875  -0.00874   1.94769
   A29        2.11015   0.00160   0.00007   0.00362   0.00369   2.11384
   A30        2.07203  -0.00085   0.00006   0.00104   0.00110   2.07313
   A31        2.10011  -0.00076  -0.00013  -0.00442  -0.00455   2.09556
   A32        1.85505   0.00043   0.00015   0.00403   0.00417   1.85922
   A33        1.92793  -0.00167  -0.00003  -0.00252  -0.00256   1.92537
   A34        1.92649  -0.00186  -0.00005  -0.00002  -0.00008   1.92641
   A35        1.92615  -0.00094  -0.00009   0.00239   0.00232   1.92847
   A36        1.86270  -0.00169  -0.00002  -0.01428  -0.01430   1.84840
   A37        1.96150   0.00545   0.00004   0.00978   0.00982   1.97132
   A38        2.00738  -0.00161  -0.00011  -0.01021  -0.01031   1.99706
   A39        1.97850  -0.00181  -0.00005   0.00194   0.00190   1.98040
   A40        1.90817   0.00079   0.00004  -0.00209  -0.00204   1.90614
   A41        1.86405   0.00364   0.00006   0.00567   0.00573   1.86978
   A42        1.81999  -0.00050   0.00002   0.00830   0.00831   1.82830
   A43        1.87505  -0.00035   0.00006  -0.00275  -0.00272   1.87233
   A44        1.98602   0.00044  -0.00014   0.00265   0.00251   1.98853
   A45        1.69369  -0.00014   0.00008   0.00377   0.00385   1.69754
   A46        1.65219   0.00006   0.00006   0.02832   0.02838   1.68057
   A47        3.34588  -0.00008   0.00014   0.03209   0.03223   3.37811
   A48        3.11195   0.00051   0.00099   0.15832   0.15931   3.27126
    D1       -1.29187   0.00000  -0.00002  -0.04755  -0.04757  -1.33943
    D2        2.86224   0.00035  -0.00002  -0.03841  -0.03844   2.82380
    D3        0.78784  -0.00013  -0.00006  -0.04024  -0.04030   0.74754
    D4        1.81879  -0.00009  -0.00002  -0.05203  -0.05205   1.76674
    D5       -0.31029   0.00027  -0.00003  -0.04289  -0.04293  -0.35322
    D6       -2.38469  -0.00022  -0.00007  -0.04472  -0.04479  -2.42948
    D7       -0.07840   0.00007  -0.00008  -0.00317  -0.00326  -0.08166
    D8        3.09307   0.00010  -0.00007   0.00129   0.00122   3.09430
    D9       -1.10489  -0.00100  -0.00004  -0.00626  -0.00631  -1.11119
   D10        3.08291  -0.00099  -0.00002  -0.00342  -0.00344   3.07947
   D11        1.01058  -0.00099  -0.00003  -0.00507  -0.00510   1.00548
   D12        0.99522   0.00095   0.00005  -0.01656  -0.01651   0.97871
   D13       -1.10017   0.00096   0.00007  -0.01371  -0.01365  -1.11382
   D14        3.11069   0.00096   0.00006  -0.01537  -0.01531   3.09538
   D15        3.10952   0.00002   0.00002  -0.01264  -0.01262   3.09691
   D16        1.01413   0.00004   0.00004  -0.00979  -0.00975   1.00438
   D17       -1.05820   0.00003   0.00004  -0.01145  -0.01141  -1.06961
   D18       -1.64475  -0.00043  -0.00011   0.06765   0.06755  -1.57720
   D19        2.60347   0.00028  -0.00003   0.06735   0.06734   2.67081
   D20        0.42875   0.00021   0.00000   0.06725   0.06725   0.49600
   D21        2.52310  -0.00033  -0.00012   0.07714   0.07701   2.60011
   D22        0.48812   0.00038  -0.00005   0.07684   0.07680   0.56493
   D23       -1.68660   0.00031  -0.00001   0.07674   0.07671  -1.60988
   D24        0.41340  -0.00007  -0.00009   0.07093   0.07084   0.48423
   D25       -1.62157   0.00063  -0.00002   0.07063   0.07063  -1.55095
   D26        2.48689   0.00057   0.00001   0.07053   0.07054   2.55743
   D27        1.50850   0.00003  -0.00092   0.12544   0.12451   1.63300
   D28       -2.66369   0.00079  -0.00076   0.12377   0.12297  -2.54072
   D29       -0.66175  -0.00007  -0.00099   0.13183   0.13088  -0.53087
   D30        3.13369   0.00107   0.00005  -0.02308  -0.02303   3.11066
   D31        0.98173  -0.00109   0.00010  -0.02412  -0.02402   0.95771
   D32       -1.10959  -0.00002   0.00004  -0.02043  -0.02037  -1.12997
   D33        1.04194   0.00099   0.00009  -0.02899  -0.02891   1.01303
   D34       -1.11003  -0.00118   0.00014  -0.03003  -0.02989  -1.13992
   D35        3.08184  -0.00011   0.00008  -0.02634  -0.02625   3.05559
   D36       -1.09213   0.00104   0.00007  -0.02604  -0.02598  -1.11811
   D37        3.03909  -0.00113   0.00012  -0.02708  -0.02697   3.01212
   D38        0.94777  -0.00006   0.00005  -0.02339  -0.02333   0.92444
   D39       -2.49657  -0.00028   0.00021   0.00779   0.00799  -2.48858
   D40       -0.28483  -0.00090   0.00011   0.00753   0.00762  -0.27720
   D41        1.69722  -0.00001   0.00021   0.01042   0.01066   1.70788
   D42        0.69096  -0.00007   0.00016   0.00127   0.00142   0.69239
   D43        2.90271  -0.00069   0.00006   0.00101   0.00105   2.90376
   D44       -1.39843   0.00019   0.00016   0.00390   0.00409  -1.39434
   D45        3.13073  -0.00004  -0.00007  -0.02982  -0.02988   3.10084
   D46       -0.05581  -0.00018  -0.00002  -0.02337  -0.02339  -0.07921
   D47       -1.49106   0.00022   0.00030  -0.01927  -0.01897  -1.51004
   D48        2.56330   0.00077   0.00043  -0.01178  -0.01135   2.55195
   D49        0.61905  -0.00017   0.00036  -0.02259  -0.02223   0.59682
   D50        0.55519  -0.00084   0.00042  -0.01440  -0.01399   0.54120
   D51       -1.67363  -0.00029   0.00055  -0.00691  -0.00637  -1.68000
   D52        2.66530  -0.00122   0.00047  -0.01772  -0.01725   2.64805
   D53        2.63215  -0.00006   0.00035  -0.02445  -0.02409   2.60806
   D54        0.40333   0.00049   0.00049  -0.01695  -0.01647   0.38686
   D55       -1.54093  -0.00044   0.00041  -0.02776  -0.02735  -1.56828
   D56        0.37834  -0.00152   0.00127  -0.26199  -0.26072   0.11762
   D57       -1.63033  -0.00016   0.00113  -0.25887  -0.25777  -1.88810
   D58        2.53912  -0.00115   0.00123  -0.25822  -0.25697   2.28215
         Item               Value     Threshold  Converged?
 Maximum Force            0.005446     0.000450     NO 
 RMS     Force            0.001008     0.000300     NO 
 Maximum Displacement     0.797822     0.001800     NO 
 RMS     Displacement     0.206704     0.001200     NO 
 Predicted change in Energy=-6.914173D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 11:42:37 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.039514    1.502618   -0.266046
      2          6           0       -2.718390    0.364745   -1.005355
      3          6           0       -3.790888   -0.263796   -0.116093
      4          1           0       -3.344818   -0.711572    0.765291
      5          1           0       -4.312113   -1.033307   -0.675335
      6          1           0       -4.521464    0.475518    0.193703
      7          7           0       -1.690724   -0.623122   -1.375889
      8          1           0       -3.181126    0.766761   -1.902696
      9          1           0       -1.316753   -0.404046   -2.289484
     10          1           0       -2.110531   -1.538450   -1.451968
     11          8           0       -2.678816    2.643596   -0.162908
     12          1           0       -3.511170    2.666110   -0.640876
     13          8           0       -0.953553    1.379156    0.256716
     14          1           0        3.940849    0.692535    1.819627
     15          6           0        3.742147    0.922469    0.778761
     16          8           0        1.202533   -0.047663   -1.593609
     17          1           0        1.612324   -0.823188    1.774038
     18          1           0        3.360922    1.936925    0.710628
     19          1           0        4.693781    0.867490    0.258332
     20          6           0        2.344765    0.147899   -1.215736
     21          1           0        1.287988    0.726631    1.431239
     22          7           0        1.503068   -0.169661    1.012712
     23          6           0        2.743653   -0.087160    0.229047
     24          1           0        4.103941    0.691572   -1.708406
     25          8           0        3.237884    0.523456   -2.086589
     26          1           0        3.196084   -1.078076    0.234234
     27         29           0       -0.108070   -0.658499   -0.109653
     28         17           0       -0.864851   -2.319031    1.250424
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517303   0.000000
     3  C    2.491991   1.528431   0.000000
     4  H    2.769497   2.164730   1.084582   0.000000
     5  H    3.429744   2.145557   1.084700   1.764816   0.000000
     6  H    2.725139   2.168199   1.084574   1.766463   1.753741
     7  N    2.423257   1.472845   2.475255   2.707120   2.744214
     8  H    2.126825   1.086721   2.150769   3.054573   2.454749
     9  H    2.872639   2.050516   3.296156   3.679575   3.460293
    10  H    3.264896   2.047219   2.496579   2.668976   2.388576
    11  O    1.311936   2.429907   3.113170   3.544329   4.055843
    12  H    1.913108   2.461224   2.989647   3.662473   3.785285
    13  O    1.211542   2.395101   3.299811   3.216822   4.238942
    14  H    6.385218   7.241094   8.027536   7.494271   8.792881
    15  C    5.903879   6.725524   7.678190   7.272919   8.414901
    16  O    3.831013   3.986197   5.211911   5.165616   5.676799
    17  H    4.786151   5.281222   5.751541   5.059970   6.414245
    18  H    5.505199   6.509561   7.528282   7.210026   8.343779
    19  H    6.783481   7.535910   8.567941   8.207894   9.251534
    20  C    4.686051   5.072162   6.246995   6.085599   6.782427
    21  H    3.815128   4.703087   5.400941   4.896408   6.236680
    22  N    4.120877   4.709447   5.413782   4.884351   6.116512
    23  C    5.064701   5.617997   6.546033   6.143853   7.176137
    24  H    6.362408   6.866244   8.110272   7.973206   8.652885
    25  O    5.667809   6.055697   7.342088   7.279456   7.836938
    26  H    5.858477   6.212835   7.042980   6.572652   7.563223
    27  Cu   2.902647   2.943312   3.703914   3.353339   4.258457
    28  Cl   4.276039   3.965702   3.827930   2.994915   4.152740
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.418145   0.000000
     8  H    2.505238   2.104899   0.000000
     9  H    4.148497   1.011190   2.235237   0.000000
    10  H    3.546393   1.009877   2.581342   1.618143   0.000000
    11  O    2.867593   3.622029   2.608004   3.957988   4.412950
    12  H    2.552628   3.830576   2.304049   4.118159   4.505328
    13  O    3.681104   2.686622   3.162305   3.129675   3.573601
    14  H    8.619830   6.607336   8.036400   6.762371   7.231862
    15  C    8.296344   6.045449   7.426046   6.063517   6.729495
    16  O    6.019331   2.957954   4.469373   2.637812   3.635780
    17  H    6.465869   4.568610   6.246878   5.026668   4.977788
    18  H    8.033364   6.035439   7.141228   6.030047   6.833143
    19  H    9.223804   6.756811   8.166661   6.650916   7.417029
    20  C    7.017048   4.111605   5.602712   3.855424   4.769616
    21  H    5.945107   4.309817   5.575815   4.680480   4.999341
    22  N    6.114084   4.013894   5.596264   4.348658   4.583266
    23  C    7.286960   4.746238   6.354252   4.788561   5.338085
    24  H    8.835288   5.951230   7.288046   5.560751   6.607452
    25  O    8.087615   5.109884   6.426251   4.652542   5.767126
    26  H    7.872474   5.165305   6.974146   5.214323   5.587073
    27  Cu   4.566845   2.027165   3.832760   2.505459   2.566315
    28  Cl   4.721968   3.233526   4.982911   4.049979   3.076353
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960090   0.000000
    13  O    2.179777   3.000554   0.000000
    14  H    7.180323   8.092073   5.183561   0.000000
    15  C    6.713998   7.593830   4.746650   1.084323   0.000000
    16  O    4.935043   5.521889   3.179343   4.438068   3.608175
    17  H    5.846729   6.652609   3.706253   2.778763   2.928147
    18  H    6.143361   7.041585   4.373995   1.764851   1.085862
    19  H    7.595207   8.447770   5.670466   1.742171   1.086037
    20  C    5.707304   6.400299   3.816151   3.472397   2.555514
    21  H    4.685253   5.575586   2.613388   2.681358   2.546954
    22  N    5.175389   5.993207   3.000891   2.708740   2.502190
    23  C    6.083898   6.889127   3.977458   2.138024   1.522670
    24  H    7.225285   7.939039   5.469252   3.531801   2.523927
    25  O    6.572889   7.227086   4.877647   3.972565   2.936617
    26  H    6.965846   7.731235   4.822653   2.490625   2.144032
    27  Cu   4.185141   4.787098   2.236315   4.684139   4.255926
    28  Cl   5.469519   5.952448   3.830392   5.699849   5.652806
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.480002   0.000000
    18  H    3.729174   3.436082   0.000000
    19  H    4.056599   3.827680   1.767704   0.000000
    20  C    1.218904   3.227729   2.818522   2.865058   0.000000
    21  H    3.123546   1.620076   2.506222   3.604855   2.908296
    22  N    2.626426   1.009283   2.824993   3.438811   2.403181
    23  C    2.387192   2.051497   2.170221   2.171454   1.517156
    24  H    2.996300   4.542034   2.820409   2.060804   1.906044
    25  O    2.170682   4.400038   3.136472   2.781483   1.302723
    26  H    2.894306   2.223570   3.056854   2.455382   2.080906
    27  Cu   2.071938   2.556398   4.409421   5.051913   2.808932
    28  Cl   4.185894   2.940768   6.021768   6.483560   4.740182
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012306   0.000000
    23  C    2.055841   1.469690   0.000000
    24  H    4.217605   3.861444   2.492094   0.000000
    25  O    4.027218   3.618793   2.445258   0.959865   0.000000
    26  H    2.886281   2.073053   1.089328   2.780235   2.820083
    27  Cu   2.498382   2.023470   2.928049   4.703163   4.062106
    28  Cl   3.734095   3.206764   4.364145   6.519762   6.003983
                   26         27         28
    26  H    0.000000
    27  Cu   3.348393   0.000000
    28  Cl   4.366212   2.275937   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.05D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.958781   -1.459553    0.590341
      2          6           0        2.622178   -0.787679   -0.597386
      3          6           0        3.713085    0.165675   -0.110418
      4          1           0        3.285574    0.968926    0.479786
      5          1           0        4.222590    0.592552   -0.967597
      6          1           0        4.449900   -0.359484    0.487588
      7          7           0        1.587095   -0.065768   -1.356808
      8          1           0        3.066023   -1.557558   -1.222886
      9          1           0        1.194094   -0.672005   -2.064292
     10          1           0        2.005313    0.711279   -1.847870
     11          8           0        2.599982   -2.435524    1.188268
     12          1           0        3.422165   -2.680468    0.757234
     13          8           0        0.883992   -1.101903    1.020167
     14          1           0       -3.976617    0.266054    2.191699
     15          6           0       -3.799729   -0.413100    1.365130
     16          8           0       -1.310138   -0.649629   -1.235817
     17          1           0       -1.649399    1.573639    1.419818
     18          1           0       -3.420114   -1.351591    1.757842
     19          1           0       -4.762023   -0.591183    0.894224
     20          6           0       -2.444246   -0.641458   -0.789207
     21          1           0       -1.332453    0.034013    1.811916
     22          7           0       -1.556140    0.644766    1.036217
     23          6           0       -2.812836    0.227486    0.398581
     24          1           0       -4.213387   -1.332634   -0.948644
     25          8           0       -3.355403   -1.362757   -1.377942
     26          1           0       -3.264959    1.117117   -0.038199
     27         29           0        0.031246    0.555557   -0.215454
     28         17           0        0.816448    2.645146    0.228354
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7359914      0.3558783      0.2979939
 Leave Link  202 at Thu Jul  1 11:42:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.8963013672 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2150
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    289.153 Ang**2
 GePol: Cavity volume                                =    303.649 Ang**3
 Leave Link  301 at Thu Jul  1 11:42:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.82D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.52D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 11:42:38 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 11:42:38 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996901   -0.078503   -0.003517    0.003643 Ang=  -9.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05022141288    
 Leave Link  401 at Thu Jul  1 11:42:41 2021, MaxMem=  4294967296 cpu:        40.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13867500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2150.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.50D-15 for   1932     27.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2150.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.80D-12 for   1858   1629.
 E= -2747.49266351974    
 DIIS: error= 1.55D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49266351974     IErMin= 1 ErrMin= 1.55D-02
 ErrMax= 1.55D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-01 BMatP= 6.34D-01
 IDIUse=3 WtCom= 8.45D-01 WtEn= 1.55D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.52D-02 MaxDP=1.08D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.99D-02    CP:  1.33D+00
 E= -2745.37166953998     Delta-E=        2.120993979758 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 9.25D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49266351974     IErMin= 1 ErrMin= 1.55D-02
 ErrMax= 9.25D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D+01 BMatP= 6.34D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D+00 0.318D-01
 Coeff:      0.968D+00 0.318D-01
 Gap=    -0.063 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=1.36D-01 MaxDP=1.85D+01 DE= 2.12D+00 OVMax= 5.23D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.85D-03    CP:  8.57D-01  3.55D-02
 E= -2747.57720951442     Delta-E=       -2.205539974446 Rises=F Damp=F
 DIIS: error= 7.25D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57720951442     IErMin= 3 ErrMin= 7.25D-03
 ErrMax= 7.25D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.39D-02 BMatP= 6.34D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.536D-02 0.541D-01 0.951D+00
 Coeff:     -0.536D-02 0.541D-01 0.951D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.58D-03 MaxDP=6.01D-01 DE=-2.21D+00 OVMax= 1.95D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.80D-03    CP:  8.27D-01  8.54D-02  9.81D-01
 E= -2747.58803394327     Delta-E=       -0.010824428843 Rises=F Damp=F
 DIIS: error= 1.08D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58803394327     IErMin= 4 ErrMin= 1.08D-03
 ErrMax= 1.08D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-03 BMatP= 8.39D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-01 0.534D-02 0.149D+00 0.857D+00
 Coeff:     -0.121D-01 0.534D-02 0.149D+00 0.857D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.31D-03 MaxDP=1.52D-01 DE=-1.08D-02 OVMax= 8.66D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.85D-04    CP:  8.15D-01  8.75D-02  9.86D-01  1.10D+00
 E= -2747.58858346837     Delta-E=       -0.000549525100 Rises=F Damp=F
 DIIS: error= 4.98D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58858346837     IErMin= 5 ErrMin= 4.98D-04
 ErrMax= 4.98D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-03 BMatP= 2.91D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-02-0.140D-02 0.275D-01 0.397D+00 0.582D+00
 Coeff:     -0.552D-02-0.140D-02 0.275D-01 0.397D+00 0.582D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.12D-04 MaxDP=3.33D-02 DE=-5.50D-04 OVMax= 4.47D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.10D-04    CP:  8.17D-01  8.68D-02  9.87D-01  1.10D+00  8.95D-01
 E= -2747.58887970782     Delta-E=       -0.000296239453 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58887970782     IErMin= 6 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-04 BMatP= 1.39D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-02-0.122D-02 0.112D-01 0.289D-01 0.200D+00 0.763D+00
 Coeff:     -0.204D-02-0.122D-02 0.112D-01 0.289D-01 0.200D+00 0.763D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.49D-04 MaxDP=2.94D-02 DE=-2.96D-04 OVMax= 3.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  8.19D-01  8.49D-02  9.90D-01  1.07D+00  8.40D-01
                    CP:  1.18D+00
 E= -2747.58895632635     Delta-E=       -0.000076618529 Rises=F Damp=F
 DIIS: error= 1.56D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58895632635     IErMin= 7 ErrMin= 1.56D-04
 ErrMax= 1.56D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.68D-05 BMatP= 1.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.403D-04-0.967D-04 0.431D-02-0.809D-01-0.742D-01 0.221D+00
 Coeff-Com:  0.929D+00
 Coeff:      0.403D-04-0.967D-04 0.431D-02-0.809D-01-0.742D-01 0.221D+00
 Coeff:      0.929D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.74D-04 MaxDP=2.69D-02 DE=-7.66D-05 OVMax= 2.95D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.79D-05    CP:  8.18D-01  8.36D-02  9.96D-01  1.04D+00  8.27D-01
                    CP:  1.35D+00  1.43D+00
 E= -2747.58900689087     Delta-E=       -0.000050564525 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58900689087     IErMin= 8 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-05 BMatP= 4.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-03 0.125D-03-0.411D-02-0.293D-02-0.313D-01-0.137D+00
 Coeff-Com:  0.665D-01 0.111D+01
 Coeff:      0.377D-03 0.125D-03-0.411D-02-0.293D-02-0.313D-01-0.137D+00
 Coeff:      0.665D-01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.54D-04 MaxDP=2.13D-02 DE=-5.06D-05 OVMax= 2.97D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.17D-05    CP:  8.17D-01  8.38D-02  9.99D-01  1.04D+00  8.50D-01
                    CP:  1.38D+00  1.80D+00  1.82D+00
 E= -2747.58904651685     Delta-E=       -0.000039625973 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58904651685     IErMin= 9 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-05 BMatP= 1.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D-04 0.113D-03-0.554D-03 0.314D-01 0.260D-01-0.122D+00
 Coeff-Com: -0.459D+00 0.591D-01 0.146D+01
 Coeff:      0.982D-04 0.113D-03-0.554D-03 0.314D-01 0.260D-01-0.122D+00
 Coeff:     -0.459D+00 0.591D-01 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.97D-04 MaxDP=3.21D-02 DE=-3.96D-05 OVMax= 4.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.60D-05    CP:  8.16D-01  8.38D-02  1.00D+00  1.03D+00  8.60D-01
                    CP:  1.42D+00  2.29D+00  3.00D+00  2.25D+00
 E= -2747.58909468962     Delta-E=       -0.000048172776 Rises=F Damp=F
 DIIS: error= 9.99D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58909468962     IErMin=10 ErrMin= 9.99D-05
 ErrMax= 9.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.95D-06 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.373D-03-0.119D-03 0.490D-02 0.963D-02 0.449D-01 0.126D+00
 Coeff-Com: -0.238D+00-0.141D+01 0.624D+00 0.184D+01
 Coeff:     -0.373D-03-0.119D-03 0.490D-02 0.963D-02 0.449D-01 0.126D+00
 Coeff:     -0.238D+00-0.141D+01 0.624D+00 0.184D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.65D-04 MaxDP=5.85D-02 DE=-4.82D-05 OVMax= 8.34D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.98D-04    CP:  8.13D-01  8.38D-02  1.01D+00  1.01D+00  8.78D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58915244569     Delta-E=       -0.000057756065 Rises=F Damp=F
 DIIS: error= 4.47D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58915244569     IErMin=11 ErrMin= 4.47D-05
 ErrMax= 4.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D-06 BMatP= 8.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-03-0.918D-04-0.121D-02-0.581D-02 0.917D-02 0.914D-01
 Coeff-Com:  0.191D+00-0.365D+00-0.596D+00 0.385D+00 0.129D+01
 Coeff:     -0.155D-03-0.918D-04-0.121D-02-0.581D-02 0.917D-02 0.914D-01
 Coeff:      0.191D+00-0.365D+00-0.596D+00 0.385D+00 0.129D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.34D-04 MaxDP=3.01D-02 DE=-5.78D-05 OVMax= 4.78D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.55D-05    CP:  8.11D-01  8.43D-02  1.02D+00  1.01D+00  9.03D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00
 E= -2747.58916729833     Delta-E=       -0.000014852641 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58916729833     IErMin=12 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.82D-07 BMatP= 3.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-04 0.382D-05-0.268D-02-0.288D-02-0.544D-02 0.453D-02
 Coeff-Com:  0.146D+00 0.222D+00-0.385D+00-0.354D+00 0.445D+00 0.933D+00
 Coeff:      0.295D-04 0.382D-05-0.268D-02-0.288D-02-0.544D-02 0.453D-02
 Coeff:      0.146D+00 0.222D+00-0.385D+00-0.354D+00 0.445D+00 0.933D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.28D-05 MaxDP=6.87D-03 DE=-1.49D-05 OVMax= 1.60D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  8.11D-01  8.45D-02  1.02D+00  1.02D+00  9.09D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.37D+00
 E= -2747.58916907187     Delta-E=       -0.000001773544 Rises=F Damp=F
 DIIS: error= 9.14D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58916907187     IErMin=13 ErrMin= 9.14D-06
 ErrMax= 9.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-07 BMatP= 8.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-04 0.125D-04-0.100D-02 0.456D-03-0.185D-02-0.908D-02
 Coeff-Com:  0.122D-01 0.899D-01-0.346D-02-0.138D+00-0.970D-01 0.261D+00
 Coeff-Com:  0.887D+00
 Coeff:      0.411D-04 0.125D-04-0.100D-02 0.456D-03-0.185D-02-0.908D-02
 Coeff:      0.122D-01 0.899D-01-0.346D-02-0.138D+00-0.970D-01 0.261D+00
 Coeff:      0.887D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=1.85D-03 DE=-1.77D-06 OVMax= 4.32D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.56D-06    CP:  8.11D-01  8.46D-02  1.02D+00  1.02D+00  9.11D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.47D+00  1.62D+00
 E= -2747.58916930114     Delta-E=       -0.000000229266 Rises=F Damp=F
 DIIS: error= 8.43D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58916930114     IErMin=14 ErrMin= 8.43D-06
 ErrMax= 8.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.47D-08 BMatP= 1.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04 0.395D-05 0.255D-03 0.472D-03 0.107D-02 0.194D-03
 Coeff-Com: -0.292D-01-0.545D-01 0.957D-01 0.669D-01-0.136D+00-0.146D+00
 Coeff-Com:  0.334D+00 0.868D+00
 Coeff:      0.108D-04 0.395D-05 0.255D-03 0.472D-03 0.107D-02 0.194D-03
 Coeff:     -0.292D-01-0.545D-01 0.957D-01 0.669D-01-0.136D+00-0.146D+00
 Coeff:      0.334D+00 0.868D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.08D-06 MaxDP=1.02D-03 DE=-2.29D-07 OVMax= 1.85D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  8.11D-01  8.46D-02  1.02D+00  1.02D+00  9.13D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.50D+00  1.94D+00  1.51D+00
 E= -2747.58916939916     Delta-E=       -0.000000098025 Rises=F Damp=F
 DIIS: error= 7.16D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58916939916     IErMin=15 ErrMin= 7.16D-06
 ErrMax= 7.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-08 BMatP= 7.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.726D-05-0.260D-05 0.377D-03 0.202D-04 0.775D-03 0.213D-02
 Coeff-Com: -0.114D-01-0.415D-01 0.295D-01 0.602D-01-0.126D-01-0.128D+00
 Coeff-Com: -0.188D+00 0.283D+00 0.101D+01
 Coeff:     -0.726D-05-0.260D-05 0.377D-03 0.202D-04 0.775D-03 0.213D-02
 Coeff:     -0.114D-01-0.415D-01 0.295D-01 0.602D-01-0.126D-01-0.128D+00
 Coeff:     -0.188D+00 0.283D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=4.93D-04 DE=-9.80D-08 OVMax= 1.55D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  8.11D-01  8.46D-02  1.02D+00  1.02D+00  9.14D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.51D+00  2.12D+00  1.83D+00  1.47D+00
 E= -2747.58916947760     Delta-E=       -0.000000078439 Rises=F Damp=F
 DIIS: error= 6.24D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58916947760     IErMin=16 ErrMin= 6.24D-06
 ErrMax= 6.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-08 BMatP= 3.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.727D-05-0.908D-06-0.794D-04-0.393D-03-0.112D-02-0.228D-02
 Coeff-Com:  0.188D-01 0.487D-01-0.612D-01-0.582D-01 0.838D-01 0.107D+00
 Coeff-Com: -0.217D+00-0.615D+00 0.186D-02 0.169D+01
 Coeff:     -0.727D-05-0.908D-06-0.794D-04-0.393D-03-0.112D-02-0.228D-02
 Coeff:      0.188D-01 0.487D-01-0.612D-01-0.582D-01 0.838D-01 0.107D+00
 Coeff:     -0.217D+00-0.615D+00 0.186D-02 0.169D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.43D-06 MaxDP=3.28D-04 DE=-7.84D-08 OVMax= 2.56D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  8.11D-01  8.46D-02  1.02D+00  1.02D+00  9.13D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.53D+00  2.25D+00  2.01D+00  2.14D+00
                    CP:  2.90D+00
 E= -2747.58916957799     Delta-E=       -0.000000100390 Rises=F Damp=F
 DIIS: error= 4.14D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58916957799     IErMin=17 ErrMin= 4.14D-06
 ErrMax= 4.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-08 BMatP= 2.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-06-0.792D-06-0.406D-03 0.347D-04-0.952D-03-0.340D-02
 Coeff-Com:  0.182D-01 0.637D-01-0.571D-01-0.833D-01 0.526D-01 0.161D+00
 Coeff-Com:  0.623D-01-0.545D+00-0.885D+00 0.746D+00 0.147D+01
 Coeff:      0.411D-06-0.792D-06-0.406D-03 0.347D-04-0.952D-03-0.340D-02
 Coeff:      0.182D-01 0.637D-01-0.571D-01-0.833D-01 0.526D-01 0.161D+00
 Coeff:      0.623D-01-0.545D+00-0.885D+00 0.746D+00 0.147D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.48D-06 MaxDP=8.30D-04 DE=-1.00D-07 OVMax= 3.36D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.53D-06    CP:  8.11D-01  8.46D-02  1.02D+00  1.02D+00  9.13D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.54D+00  2.29D+00  2.06D+00  3.00D+00
                    CP:  3.00D+00  2.28D+00
 E= -2747.58916965557     Delta-E=       -0.000000077580 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58916965557     IErMin=18 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.95D-09 BMatP= 1.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-05 0.769D-06-0.640D-04 0.151D-03 0.288D-03 0.476D-03
 Coeff-Com: -0.426D-02-0.842D-02 0.120D-01 0.854D-02-0.220D-01-0.778D-02
 Coeff-Com:  0.130D+00 0.169D+00-0.233D+00-0.709D+00 0.397D+00 0.127D+01
 Coeff:      0.320D-05 0.769D-06-0.640D-04 0.151D-03 0.288D-03 0.476D-03
 Coeff:     -0.426D-02-0.842D-02 0.120D-01 0.854D-02-0.220D-01-0.778D-02
 Coeff:      0.130D+00 0.169D+00-0.233D+00-0.709D+00 0.397D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.00D-06 MaxDP=8.72D-04 DE=-7.76D-08 OVMax= 2.11D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  8.10D-01  8.46D-02  1.02D+00  1.02D+00  9.12D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.55D+00  2.23D+00  1.97D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.74D+00
 E= -2747.58916967496     Delta-E=       -0.000000019392 Rises=F Damp=F
 DIIS: error= 3.86D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58916967496     IErMin=19 ErrMin= 3.86D-07
 ErrMax= 3.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.07D-10 BMatP= 3.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-06-0.966D-07 0.932D-04-0.106D-04 0.177D-03 0.521D-03
 Coeff-Com: -0.403D-02-0.122D-01 0.119D-01 0.164D-01-0.112D-01-0.325D-01
 Coeff-Com: -0.884D-02 0.114D+00 0.171D+00-0.185D+00-0.258D+00 0.471D-01
 Coeff-Com:  0.115D+01
 Coeff:     -0.388D-06-0.966D-07 0.932D-04-0.106D-04 0.177D-03 0.521D-03
 Coeff:     -0.403D-02-0.122D-01 0.119D-01 0.164D-01-0.112D-01-0.325D-01
 Coeff:     -0.884D-02 0.114D+00 0.171D+00-0.185D+00-0.258D+00 0.471D-01
 Coeff:      0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.18D-04 DE=-1.94D-08 OVMax= 5.07D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  8.10D-01  8.46D-02  1.02D+00  1.02D+00  9.12D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.55D+00  2.21D+00  1.92D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00  1.29D+00
 E= -2747.58916967616     Delta-E=       -0.000000001194 Rises=F Damp=F
 DIIS: error= 2.33D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58916967616     IErMin=20 ErrMin= 2.33D-07
 ErrMax= 2.33D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-10 BMatP= 5.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-06-0.279D-07 0.237D-04-0.215D-04-0.128D-04 0.409D-04
 Coeff-Com:  0.184D-03-0.648D-03-0.455D-04 0.115D-02 0.146D-02-0.380D-02
 Coeff-Com: -0.215D-01-0.115D-01 0.520D-01 0.913D-01-0.884D-01-0.184D+00
 Coeff-Com:  0.104D+00 0.106D+01
 Coeff:     -0.570D-06-0.279D-07 0.237D-04-0.215D-04-0.128D-04 0.409D-04
 Coeff:      0.184D-03-0.648D-03-0.455D-04 0.115D-02 0.146D-02-0.380D-02
 Coeff:     -0.215D-01-0.115D-01 0.520D-01 0.913D-01-0.884D-01-0.184D+00
 Coeff:      0.104D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.24D-07 MaxDP=3.91D-05 DE=-1.19D-09 OVMax= 1.45D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58916967679     Delta-E=       -0.000000000635 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58916967679     IErMin=20 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-07-0.278D-04 0.721D-05-0.483D-04-0.142D-03 0.133D-02
 Coeff-Com:  0.365D-02-0.379D-02-0.483D-02 0.393D-02 0.931D-02-0.278D-02
 Coeff-Com: -0.398D-01-0.409D-01 0.868D-01 0.536D-01-0.639D-01-0.319D+00
 Coeff-Com:  0.261D+00 0.106D+01
 Coeff:      0.450D-07-0.278D-04 0.721D-05-0.483D-04-0.142D-03 0.133D-02
 Coeff:      0.365D-02-0.379D-02-0.483D-02 0.393D-02 0.931D-02-0.278D-02
 Coeff:     -0.398D-01-0.409D-01 0.868D-01 0.536D-01-0.639D-01-0.319D+00
 Coeff:      0.261D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=3.19D-05 DE=-6.35D-10 OVMax= 9.00D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00
 E= -2747.58916967683     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58916967683     IErMin=20 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-11 BMatP= 6.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-04 0.170D-05-0.386D-05 0.229D-04 0.259D-03 0.694D-03
 Coeff-Com: -0.948D-03-0.114D-02 0.564D-03 0.351D-02 0.824D-02-0.337D-02
 Coeff-Com: -0.280D-01-0.200D-01 0.423D-01 0.641D-01-0.903D-01-0.399D+00
 Coeff-Com:  0.175D+00 0.125D+01
 Coeff:     -0.156D-04 0.170D-05-0.386D-05 0.229D-04 0.259D-03 0.694D-03
 Coeff:     -0.948D-03-0.114D-02 0.564D-03 0.351D-02 0.824D-02-0.337D-02
 Coeff:     -0.280D-01-0.200D-01 0.423D-01 0.641D-01-0.903D-01-0.399D+00
 Coeff:      0.175D+00 0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.66D-07 MaxDP=3.84D-05 DE=-3.91D-11 OVMax= 8.63D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.00D+00  1.83D+00
 E= -2747.58916967691     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58916967691     IErMin=20 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-11 BMatP= 3.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-05-0.793D-06-0.178D-04-0.227D-03-0.255D-03 0.493D-03
 Coeff-Com:  0.418D-03-0.799D-03-0.745D-03 0.398D-02 0.926D-02 0.775D-03
 Coeff-Com: -0.322D-01 0.777D-03 0.412D-01 0.693D-01-0.181D+00-0.375D+00
 Coeff-Com:  0.224D+00 0.124D+01
 Coeff:     -0.157D-05-0.793D-06-0.178D-04-0.227D-03-0.255D-03 0.493D-03
 Coeff:      0.418D-03-0.799D-03-0.745D-03 0.398D-02 0.926D-02 0.775D-03
 Coeff:     -0.322D-01 0.777D-03 0.412D-01 0.693D-01-0.181D+00-0.375D+00
 Coeff:      0.224D+00 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.83D-05 DE=-8.00D-11 OVMax= 7.86D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.03D-08    CP:  1.00D+00  2.51D+00  1.47D+00
 E= -2747.58916967702     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58916967702     IErMin=20 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-11 BMatP= 1.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04-0.993D-04 0.202D-03 0.927D-03-0.591D-03-0.949D-03
 Coeff-Com:  0.688D-03 0.716D-03-0.456D-02-0.748D-02 0.518D-02 0.279D-01
 Coeff-Com: -0.929D-02-0.469D-01-0.101D-01 0.287D+00 0.309D-01-0.853D+00
 Coeff-Com: -0.213D+00 0.179D+01
 Coeff:     -0.184D-04-0.993D-04 0.202D-03 0.927D-03-0.591D-03-0.949D-03
 Coeff:      0.688D-03 0.716D-03-0.456D-02-0.748D-02 0.518D-02 0.279D-01
 Coeff:     -0.929D-02-0.469D-01-0.101D-01 0.287D+00 0.309D-01-0.853D+00
 Coeff:     -0.213D+00 0.179D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=1.32D-05 DE=-1.09D-10 OVMax= 9.50D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.01D-08    CP:  1.00D+00  3.00D+00  2.01D+00  2.32D+00
 E= -2747.58916967707     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 6.92D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58916967707     IErMin=20 ErrMin= 6.92D-08
 ErrMax= 6.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.45D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04 0.235D-03 0.301D-03-0.609D-03-0.384D-03 0.967D-03
 Coeff-Com:  0.503D-03-0.455D-02-0.849D-02 0.231D-02 0.310D-01-0.591D-02
 Coeff-Com: -0.424D-01-0.455D-01 0.224D+00 0.270D+00-0.476D+00-0.976D+00
 Coeff-Com:  0.702D+00 0.133D+01
 Coeff:      0.140D-04 0.235D-03 0.301D-03-0.609D-03-0.384D-03 0.967D-03
 Coeff:      0.503D-03-0.455D-02-0.849D-02 0.231D-02 0.310D-01-0.591D-02
 Coeff:     -0.424D-01-0.455D-01 0.224D+00 0.270D+00-0.476D+00-0.976D+00
 Coeff:      0.702D+00 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=1.91D-05 DE=-5.28D-11 OVMax= 8.90D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.13D-08    CP:  1.00D+00  3.00D+00  2.90D+00  3.00D+00  2.59D+00
 E= -2747.58916967705     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 2.88D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58916967707     IErMin=20 ErrMin= 2.88D-08
 ErrMax= 2.88D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-12 BMatP= 5.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05-0.757D-04 0.400D-04 0.831D-04 0.351D-04-0.138D-03
 Coeff-Com: -0.650D-03-0.673D-03 0.126D-02 0.368D-02-0.330D-02-0.342D-02
 Coeff-Com:  0.391D-02-0.879D-02 0.238D-01 0.922D-01-0.105D+00-0.357D+00
 Coeff-Com:  0.216D+00 0.114D+01
 Coeff:      0.147D-05-0.757D-04 0.400D-04 0.831D-04 0.351D-04-0.138D-03
 Coeff:     -0.650D-03-0.673D-03 0.126D-02 0.368D-02-0.330D-02-0.342D-02
 Coeff:      0.391D-02-0.879D-02 0.238D-01 0.922D-01-0.105D+00-0.357D+00
 Coeff:      0.216D+00 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.62D-08 MaxDP=8.33D-06 DE= 2.09D-11 OVMax= 3.83D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.15D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00
 E= -2747.58916967705     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.22D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58916967707     IErMin=20 ErrMin= 1.22D-08
 ErrMax= 1.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-13 BMatP= 1.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.524D-04 0.284D-04 0.111D-04-0.123D-03 0.237D-03 0.156D-02
 Coeff-Com:  0.158D-02-0.201D-02-0.820D-02 0.297D-02 0.137D-01 0.107D-01
 Coeff-Com: -0.884D-01-0.790D-01 0.233D+00 0.337D+00-0.426D+00-0.484D+00
 Coeff-Com:  0.383D+00 0.110D+01
 Coeff:     -0.524D-04 0.284D-04 0.111D-04-0.123D-03 0.237D-03 0.156D-02
 Coeff:      0.158D-02-0.201D-02-0.820D-02 0.297D-02 0.137D-01 0.107D-01
 Coeff:     -0.884D-01-0.790D-01 0.233D+00 0.337D+00-0.426D+00-0.484D+00
 Coeff:      0.383D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.44D-08 MaxDP=3.09D-06 DE= 5.46D-12 OVMax= 2.15D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.66D+00
 E= -2747.58916967700     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 3.32D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58916967707     IErMin=20 ErrMin= 3.32D-09
 ErrMax= 3.32D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.49D-14 BMatP= 5.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.573D-07-0.812D-06-0.245D-04 0.282D-04 0.274D-03 0.245D-03
 Coeff-Com: -0.549D-03-0.144D-02 0.132D-02 0.203D-02-0.210D-02-0.706D-02
 Coeff-Com: -0.362D-02 0.115D-01 0.296D-01 0.917D-02-0.531D-01-0.141D+00
 Coeff-Com:  0.815D-01 0.107D+01
 Coeff:      0.573D-07-0.812D-06-0.245D-04 0.282D-04 0.274D-03 0.245D-03
 Coeff:     -0.549D-03-0.144D-02 0.132D-02 0.203D-02-0.210D-02-0.706D-02
 Coeff:     -0.362D-02 0.115D-01 0.296D-01 0.917D-02-0.531D-01-0.141D+00
 Coeff:      0.815D-01 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=2.20D-06 DE= 4.64D-11 OVMax= 4.00D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.14D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  1.85D+00  9.79D-01
 E= -2747.58916967712     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 1.70D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58916967712     IErMin=20 ErrMin= 1.70D-09
 ErrMax= 1.70D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-14 BMatP= 5.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-04 0.211D-04-0.762D-04-0.347D-03-0.240D-03 0.499D-03
 Coeff-Com:  0.139D-02-0.538D-03-0.246D-02-0.189D-02 0.161D-01 0.121D-01
 Coeff-Com: -0.434D-01-0.527D-01 0.827D-01 0.746D-01-0.102D+00-0.182D+00
 Coeff-Com:  0.218D+00 0.981D+00
 Coeff:      0.125D-04 0.211D-04-0.762D-04-0.347D-03-0.240D-03 0.499D-03
 Coeff:      0.139D-02-0.538D-03-0.246D-02-0.189D-02 0.161D-01 0.121D-01
 Coeff:     -0.434D-01-0.527D-01 0.827D-01 0.746D-01-0.102D+00-0.182D+00
 Coeff:      0.218D+00 0.981D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.97D-09 MaxDP=7.69D-07 DE=-1.19D-10 OVMax= 1.08D-07

 Error on total polarization charges =  0.01398
 SCF Done:  E(UBHandHLYP) =  -2747.58916968     A.U. after   29 cycles
            NFock= 29  Conv=0.60D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739184173265D+03 PE=-9.659053088625D+03 EE= 2.596383444316D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 11:47:08 2021, MaxMem=  4294967296 cpu:      4230.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12555540D+03


 **** Warning!!: The largest beta MO coefficient is  0.12808837D+03

 Leave Link  801 at Thu Jul  1 11:47:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 11:47:08 2021, MaxMem=  4294967296 cpu:         9.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 11:47:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 11:51:51 2021, MaxMem=  4294967296 cpu:      4500.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.58D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.93D+00 6.08D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-01 1.84D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-03 6.24D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-05 5.38D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-07 3.08D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-09 4.90D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-11 3.27D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-13 2.97D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.02D-15 3.82D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-15 5.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.44 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 12:12:28 2021, MaxMem=  4294967296 cpu:     18677.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Thu Jul  1 12:12:37 2021, MaxMem=  4294967296 cpu:       143.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 12:12:37 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 12:16:16 2021, MaxMem=  4294967296 cpu:      3497.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.33423462D+00-2.70445577D+00-7.23685541D-01
 Polarizability= 1.76795124D+02 2.59751701D+00 1.52457221D+02
                -6.79624425D+00 3.21457527D+00 1.37063226D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000342715    0.000158170    0.000231392
      2        6           0.000268971    0.000700170   -0.000340533
      3        6           0.000094646    0.000014250   -0.000073490
      4        1          -0.000108599    0.000131267    0.000022404
      5        1          -0.000254342   -0.000121706   -0.000182419
      6        1           0.000154916   -0.000061947   -0.000180309
      7        7           0.000894684    0.000182059   -0.000479750
      8        1          -0.000453794   -0.000219201    0.000200784
      9        1          -0.000401461   -0.000212486   -0.000516554
     10        1           0.000285614   -0.000140225   -0.000039350
     11        8          -0.000304743    0.000101083    0.000005425
     12        1           0.000354352   -0.000312705    0.000107221
     13        8          -0.001070776    0.000205663   -0.000841824
     14        1          -0.000116741   -0.000021185   -0.000046535
     15        6           0.000041857   -0.000234522   -0.000328510
     16        8           0.000031233    0.000182032   -0.000966531
     17        1           0.000188037    0.000107371    0.000108150
     18        1          -0.000029893    0.000028224    0.000041277
     19        1           0.000106607    0.000142254    0.000424132
     20        6          -0.000769720   -0.000075715    0.000132588
     21        1          -0.000041970   -0.000016464   -0.000201467
     22        7           0.001339186   -0.001201597    0.000134872
     23        6           0.000304136   -0.000688748    0.000453915
     24        1          -0.000234433   -0.000413029   -0.000175126
     25        8           0.000237929    0.000434326   -0.000228529
     26        1          -0.000070700    0.000479384   -0.000219219
     27       29          -0.000790113    0.001626565    0.002768612
     28       17           0.000002403   -0.000773288    0.000189372
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002768612 RMS     0.000532025
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 12:16:16 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.008324613 RMS     0.000910505
 Search for a local minimum.
 Step number   3 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .91051D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.03D-04 DEPred=-6.91D-04 R= 1.49D-01
 Trust test= 1.49D-01 RLast= 5.89D-01 DXMaxT set to 5.05D-01
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00919   0.00188   0.00244   0.00269   0.00310
     Eigenvalues ---    0.00565   0.00888   0.01213   0.01309   0.02055
     Eigenvalues ---    0.02449   0.03297   0.03689   0.03933   0.03973
     Eigenvalues ---    0.04284   0.04476   0.04693   0.04774   0.04819
     Eigenvalues ---    0.04916   0.05057   0.05349   0.05584   0.05663
     Eigenvalues ---    0.05871   0.06218   0.07532   0.08206   0.08762
     Eigenvalues ---    0.09364   0.09727   0.10083   0.11083   0.13086
     Eigenvalues ---    0.13187   0.13246   0.13946   0.14235   0.15003
     Eigenvalues ---    0.15804   0.16016   0.16140   0.17136   0.17819
     Eigenvalues ---    0.18817   0.20421   0.20777   0.24562   0.25137
     Eigenvalues ---    0.25545   0.26516   0.30270   0.30635   0.33651
     Eigenvalues ---    0.34409   0.35901   0.36066   0.36184   0.36279
     Eigenvalues ---    0.36353   0.36522   0.36915   0.36951   0.37028
     Eigenvalues ---    0.41181   0.47033   0.47351   0.47810   0.47968
     Eigenvalues ---    0.49677   0.52852   0.55624   0.55836   0.76687
     Eigenvalues ---    0.87297   0.91019   1.34901
 Eigenvalue     1 is  -9.19D-03 should be greater than     0.000000 Eigenvector:
                          D53       D39       D42       D55       D41
   1                   -0.29027   0.27956   0.27473  -0.25169   0.25079
                          D44       D54       D40       D43       A48
   1                    0.24596  -0.24316   0.23241   0.22758   0.21544
 RFO step:  Lambda=-9.21283176D-03 EMin=-9.18993463D-03
 I=     1 Eig=   -9.19D-03 Dot1= -2.70D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.70D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -6.06D-04.
 Quintic linear search produced a step of -0.39723.
 Iteration  1 RMS(Cart)=  0.28551877 RMS(Int)=  0.02051382
 Iteration  2 RMS(Cart)=  0.05452374 RMS(Int)=  0.00065265
 Iteration  3 RMS(Cart)=  0.00159535 RMS(Int)=  0.00016551
 Iteration  4 RMS(Cart)=  0.00000141 RMS(Int)=  0.00016551
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016551
 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86729  -0.00045   0.00060   0.00116   0.00175   2.86904
    R2        2.47920  -0.00021   0.00182   0.00227   0.00409   2.48329
    R3        2.28948  -0.00135  -0.00146  -0.00080  -0.00226   2.28723
    R4        2.88832  -0.00012  -0.00004  -0.00082  -0.00085   2.88746
    R5        2.78327   0.00078  -0.00042  -0.00451  -0.00493   2.77834
    R6        2.05361  -0.00006   0.00018  -0.00006   0.00012   2.05373
    R7        2.04956  -0.00007  -0.00021   0.00032   0.00012   2.04968
    R8        2.04979   0.00031   0.00019   0.00032   0.00051   2.05029
    R9        2.04955  -0.00020  -0.00008   0.00038   0.00031   2.04986
   R10        1.91087   0.00027  -0.00022  -0.00052  -0.00074   1.91013
   R11        1.90839   0.00002  -0.00017  -0.00031  -0.00047   1.90792
   R12        3.83079   0.00144   0.00691  -0.01053  -0.00362   3.82717
   R13        1.81431  -0.00036  -0.00029   0.00014  -0.00015   1.81415
   R14        2.04907  -0.00007  -0.00007  -0.00043  -0.00050   2.04857
   R15        2.05198   0.00004  -0.00012  -0.00296  -0.00308   2.04890
   R16        2.05231  -0.00012  -0.00010   0.00436   0.00427   2.05658
   R17        2.87743   0.00000  -0.00042  -0.00534  -0.00576   2.87167
   R18        2.30339   0.00024   0.00044  -0.00022   0.00022   2.30361
   R19        1.90727   0.00003   0.00008   0.00066   0.00073   1.90800
   R20        2.86701   0.00141   0.00022   0.00483   0.00505   2.87206
   R21        2.46179   0.00029  -0.00096  -0.00282  -0.00378   2.45801
   R22        1.91298  -0.00009   0.00007   0.00088   0.00094   1.91392
   R23        2.77731   0.00008   0.00004   0.00156   0.00160   2.77891
   R24        3.82380  -0.00001   0.00540  -0.00260   0.00280   3.82660
   R25        2.05853  -0.00047  -0.00040  -0.00052  -0.00093   2.05761
   R26        1.81388  -0.00036  -0.00026  -0.00040  -0.00065   1.81323
   R27        4.30090   0.00068  -0.00137   0.00118  -0.00019   4.30071
    A1        2.06291  -0.00037  -0.00255  -0.00721  -0.00976   2.05315
    A2        2.13515   0.00016   0.00271   0.00373   0.00644   2.14159
    A3        2.08460   0.00021  -0.00011   0.00337   0.00327   2.08786
    A4        1.91650   0.00003   0.00142  -0.00742  -0.00600   1.91051
    A5        1.88956   0.00085   0.00182   0.00161   0.00345   1.89301
    A6        1.89171  -0.00031  -0.00163   0.00744   0.00580   1.89751
    A7        1.93923  -0.00050   0.00130   0.00433   0.00564   1.94487
    A8        1.91109  -0.00012  -0.00225  -0.00087  -0.00311   1.90798
    A9        1.91505   0.00005  -0.00071  -0.00499  -0.00570   1.90935
   A10        1.93263   0.00015  -0.00016   0.00127   0.00110   1.93374
   A11        1.90599   0.00006  -0.00037   0.00143   0.00106   1.90706
   A12        1.93749  -0.00023  -0.00011  -0.00323  -0.00334   1.93416
   A13        1.90046   0.00002   0.00119   0.00003   0.00121   1.90167
   A14        1.90323   0.00001  -0.00023  -0.00173  -0.00196   1.90127
   A15        1.88301  -0.00001  -0.00029   0.00231   0.00202   1.88503
   A16        1.91775  -0.00102  -0.00092  -0.00084  -0.00169   1.91606
   A17        1.91434  -0.00070   0.00102   0.00286   0.00385   1.91819
   A18        1.98156   0.00373   0.00542   0.01261   0.01802   1.99958
   A19        1.85672   0.00014  -0.00012   0.00355   0.00339   1.86010
   A20        1.85396  -0.00056  -0.00218  -0.01512  -0.01729   1.83667
   A21        1.93455  -0.00180  -0.00367  -0.00410  -0.00787   1.92668
   A22        1.98638  -0.00058  -0.00076  -0.00504  -0.00580   1.98058
   A23        1.89935   0.00003  -0.00071  -0.00698  -0.00770   1.89165
   A24        1.86365  -0.00019   0.00001  -0.00456  -0.00464   1.85901
   A25        1.90298  -0.00025  -0.00144   0.00097  -0.00053   1.90246
   A26        1.90166  -0.00016  -0.00057   0.01223   0.01171   1.91337
   A27        1.94614  -0.00007  -0.00082   0.01737   0.01657   1.96271
   A28        1.94769   0.00063   0.00347  -0.01988  -0.01642   1.93126
   A29        2.11384   0.00124  -0.00147  -0.01361  -0.01508   2.09876
   A30        2.07313  -0.00097  -0.00044   0.00411   0.00367   2.07679
   A31        2.09556  -0.00027   0.00181   0.00941   0.01121   2.10678
   A32        1.85922  -0.00007  -0.00166  -0.00160  -0.00286   1.85636
   A33        1.92537   0.00035   0.00102   0.00082   0.00089   1.92626
   A34        1.92641   0.00050   0.00003  -0.03886  -0.03941   1.88700
   A35        1.92847   0.00010  -0.00092  -0.00019  -0.00109   1.92738
   A36        1.84840   0.00043   0.00568   0.06604   0.07200   1.92040
   A37        1.97132  -0.00124  -0.00390  -0.02286  -0.02729   1.94403
   A38        1.99706   0.00009   0.00410   0.01874   0.02285   2.01991
   A39        1.98040  -0.00057  -0.00075   0.01864   0.01784   1.99825
   A40        1.90614   0.00010   0.00081  -0.02416  -0.02324   1.88290
   A41        1.86978   0.00039  -0.00228  -0.01227  -0.01492   1.85485
   A42        1.82830  -0.00012  -0.00330   0.00302  -0.00021   1.82809
   A43        1.87233   0.00016   0.00108  -0.00638  -0.00525   1.86708
   A44        1.98853  -0.00003  -0.00100  -0.00930  -0.01029   1.97824
   A45        1.69754   0.00056  -0.00153  -0.01812  -0.01965   1.67789
   A46        1.68057   0.00035  -0.01127  -0.03875  -0.05002   1.63054
   A47        3.37811   0.00092  -0.01280  -0.05687  -0.06967   3.30844
   A48        3.27126  -0.00832  -0.06328  -0.12927  -0.19255   3.07871
    D1       -1.33943   0.00020   0.01890  -0.02803  -0.00913  -1.34856
    D2        2.82380   0.00026   0.01527  -0.02982  -0.01453   2.80926
    D3        0.74754  -0.00011   0.01601  -0.02894  -0.01295   0.73459
    D4        1.76674   0.00027   0.02068  -0.03127  -0.01059   1.75614
    D5       -0.35322   0.00033   0.01705  -0.03306  -0.01600  -0.36922
    D6       -2.42948  -0.00004   0.01779  -0.03219  -0.01441  -2.44389
    D7       -0.08166   0.00006   0.00129  -0.00583  -0.00453  -0.08620
    D8        3.09430   0.00000  -0.00049  -0.00270  -0.00319   3.09110
    D9       -1.11119  -0.00032   0.00251   0.00532   0.00783  -1.10336
   D10        3.07947  -0.00047   0.00137   0.00359   0.00497   3.08443
   D11        1.00548  -0.00036   0.00203   0.00181   0.00384   1.00932
   D12        0.97871   0.00045   0.00656   0.00524   0.01180   0.99051
   D13       -1.11382   0.00029   0.00542   0.00352   0.00893  -1.10488
   D14        3.09538   0.00040   0.00608   0.00173   0.00781   3.10319
   D15        3.09691   0.00011   0.00501   0.00122   0.00623   3.10313
   D16        1.00438  -0.00005   0.00387  -0.00050   0.00336   1.00774
   D17       -1.06961   0.00007   0.00453  -0.00229   0.00224  -1.06737
   D18       -1.57720  -0.00040  -0.02683  -0.02406  -0.05088  -1.62808
   D19        2.67081   0.00044  -0.02675  -0.02954  -0.05625   2.61455
   D20        0.49600   0.00061  -0.02671  -0.03563  -0.06235   0.43364
   D21        2.60011  -0.00068  -0.03059  -0.01858  -0.04918   2.55093
   D22        0.56493   0.00015  -0.03051  -0.02406  -0.05455   0.51038
   D23       -1.60988   0.00032  -0.03047  -0.03015  -0.06065  -1.67054
   D24        0.48423  -0.00024  -0.02814  -0.01698  -0.04513   0.43911
   D25       -1.55095   0.00059  -0.02806  -0.02246  -0.05050  -1.60145
   D26        2.55743   0.00076  -0.02802  -0.02855  -0.05660   2.50083
   D27        1.63300   0.00009  -0.04946   0.05021   0.00078   1.63378
   D28       -2.54072   0.00067  -0.04885   0.04643  -0.00251  -2.54322
   D29       -0.53087  -0.00038  -0.05199   0.04015  -0.01178  -0.54265
   D30        3.11066  -0.00005   0.00915  -0.00223   0.00707   3.11774
   D31        0.95771  -0.00018   0.00954  -0.01623  -0.00687   0.95084
   D32       -1.12997  -0.00008   0.00809  -0.00336   0.00468  -1.12529
   D33        1.01303   0.00013   0.01148  -0.00510   0.00655   1.01958
   D34       -1.13992   0.00000   0.01187  -0.01910  -0.00739  -1.14731
   D35        3.05559   0.00010   0.01043  -0.00623   0.00415   3.05974
   D36       -1.11811  -0.00007   0.01032  -0.01911  -0.00856  -1.12668
   D37        3.01212  -0.00020   0.01071  -0.03310  -0.02250   2.98961
   D38        0.92444  -0.00009   0.00927  -0.02023  -0.01096   0.91348
   D39       -2.48858   0.00023  -0.00317  -0.16773  -0.17082  -2.65940
   D40       -0.27720  -0.00015  -0.00303  -0.13945  -0.14252  -0.41972
   D41        1.70788   0.00014  -0.00423  -0.15047  -0.15473   1.55315
   D42        0.69239   0.00026  -0.00056  -0.16484  -0.16533   0.52706
   D43        2.90376  -0.00012  -0.00042  -0.13655  -0.13702   2.76674
   D44       -1.39434   0.00017  -0.00162  -0.14758  -0.14923  -1.54357
   D45        3.10084   0.00028   0.01187  -0.07708  -0.06519   3.03565
   D46       -0.07921   0.00030   0.00929  -0.08031  -0.07104  -0.15025
   D47       -1.51004   0.00010   0.00754   0.10711   0.11470  -1.39534
   D48        2.55195   0.00009   0.00451   0.07885   0.08354   2.63549
   D49        0.59682  -0.00003   0.00883   0.08396   0.09285   0.68967
   D50        0.54120   0.00029   0.00556   0.10552   0.11106   0.65226
   D51       -1.68000   0.00028   0.00253   0.07726   0.07990  -1.60010
   D52        2.64805   0.00016   0.00685   0.08237   0.08922   2.73728
   D53        2.60806   0.00009   0.00957   0.17416   0.18355   2.79161
   D54        0.38686   0.00008   0.00654   0.14590   0.15239   0.53925
   D55       -1.56828  -0.00003   0.01086   0.15101   0.16171  -1.40656
   D56        0.11762   0.00039   0.10356   0.12497   0.22759   0.34521
   D57       -1.88810   0.00000   0.10239   0.10998   0.21274  -1.67536
   D58        2.28215   0.00032   0.10208   0.07967   0.18232   2.46447
         Item               Value     Threshold  Converged?
 Maximum Force            0.008325     0.000450     NO 
 RMS     Force            0.000911     0.000300     NO 
 Maximum Displacement     1.092982     0.001800     NO 
 RMS     Displacement     0.314562     0.001200     NO 
 Predicted change in Energy=-3.520243D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 12:16:17 2021, MaxMem=  4294967296 cpu:         9.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.140786    1.514097   -0.408131
      2          6           0       -2.731755    0.273476   -1.053606
      3          6           0       -3.864847   -0.264003   -0.180716
      4          1           0       -3.489759   -0.576450    0.787859
      5          1           0       -4.322734   -1.115656   -0.672836
      6          1           0       -4.630414    0.490538   -0.035010
      7          7           0       -1.661392   -0.721116   -1.217028
      8          1           0       -3.126536    0.542566   -2.029741
      9          1           0       -1.250924   -0.633978   -2.136615
     10          1           0       -2.046330   -1.652767   -1.160525
     11          8           0       -2.812361    2.638093   -0.519856
     12          1           0       -3.590960    2.564712   -1.076647
     13          8           0       -1.110036    1.493476    0.225962
     14          1           0        4.247301    0.126017    1.676523
     15          6           0        3.967878    0.617644    0.751643
     16          8           0        1.030334    0.385294   -1.406785
     17          1           0        1.746431   -0.955568    1.728014
     18          1           0        3.779463    1.664049    0.963996
     19          1           0        4.822236    0.528291    0.083455
     20          6           0        2.210235    0.506118   -1.125285
     21          1           0        1.529538    0.646887    1.647760
     22          7           0        1.609632   -0.190419    1.083600
     23          6           0        2.753622   -0.083522    0.165811
     24          1           0        3.888960    1.234692   -1.628011
     25          8           0        3.001685    1.101837   -1.968259
     26          1           0        3.047553   -1.098863   -0.095445
     27         29           0       -0.116806   -0.516143    0.076754
     28         17           0       -0.912068   -1.969390    1.637226
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518231   0.000000
     3  C    2.487116   1.527979   0.000000
     4  H    2.760527   2.165165   1.084643   0.000000
     5  H    3.427327   2.146134   1.084968   1.765848   0.000000
     6  H    2.717561   2.165540   1.084737   1.765409   1.755377
     7  N    2.424935   1.470236   2.477521   2.717247   2.744914
     8  H    2.131947   1.086785   2.148151   3.053359   2.453932
     9  H    2.897195   2.046763   3.285577   3.683509   3.436667
    10  H    3.256386   2.047352   2.489115   2.652950   2.389214
    11  O    1.314101   2.425448   3.105625   3.535855   4.049106
    12  H    1.911468   2.447147   2.979822   3.654247   3.774078
    13  O    1.210348   2.399097   3.292887   3.203655   4.235191
    14  H    6.861502   7.495503   8.331170   7.819545   8.972555
    15  C    6.282076   6.947118   7.937139   7.552717   8.588814
    16  O    3.511056   3.780285   5.087989   5.115923   5.607752
    17  H    5.076694   5.413142   5.967241   5.333415   6.528743
    18  H    6.079026   6.957037   7.966381   7.608709   8.720755
    19  H    7.049621   7.643338   8.727138   8.414625   9.322287
    20  C    4.523463   4.947982   6.196121   6.109174   6.746447
    21  H    4.295349   5.059193   5.768227   5.237302   6.537646
    22  N    4.381355   4.861120   5.619060   5.122526   6.255725
    23  C    5.180446   5.630611   6.629991   6.293626   7.200239
    24  H    6.158248   6.714741   8.028841   7.972589   8.594674
    25  O    5.389709   5.864734   7.225655   7.249254   7.761605
    26  H    5.817576   6.016792   6.963156   6.617371   7.392888
    27  Cu   2.907488   2.956209   3.765326   3.447626   4.314063
    28  Cl   4.222312   3.947440   3.864215   3.050606   4.206886
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417655   0.000000
     8  H    2.498661   2.098580   0.000000
     9  H    4.135484   1.010800   2.216663   0.000000
    10  H    3.540908   1.009626   2.596511   1.619677   0.000000
    11  O    2.855238   3.618710   2.601863   3.969690   4.405535
    12  H    2.543161   3.813083   2.283233   4.102550   4.492221
    13  O    3.669748   2.700117   3.171545   3.182401   3.563403
    14  H    9.048538   6.633470   8.263375   6.734099   7.129005
    15  C    8.635138   6.112006   7.620527   6.094628   6.706851
    16  O    5.825540   2.916426   4.206231   2.603019   3.698676
    17  H    6.772270   4.510155   6.333320   4.901318   4.818172
    18  H    8.549922   6.328410   7.610059   6.340308   7.032405
    19  H    9.453468   6.729763   8.224888   6.569845   7.313119
    20  C    6.927007   4.062513   5.412993   3.781829   4.772880
    21  H    6.387579   4.501164   5.934132   4.867554   5.095263
    22  N    6.375983   4.034120   5.715019   4.330047   4.532176
    23  C    7.409039   4.670237   6.307827   4.651941   5.221230
    24  H    8.698917   5.899195   7.060992   5.492633   6.616921
    25  O    7.896839   5.062785   6.153995   4.596312   5.807129
    26  H    7.840984   4.855389   6.674965   4.781150   5.233436
    27  Cu   4.625858   2.025248   3.823174   2.489801   2.558484
    28  Cl   4.761693   3.204129   4.965927   4.017465   3.035492
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960009   0.000000
    13  O    2.182727   2.999886   0.000000
    14  H    7.808549   8.658262   5.716217   0.000000
    15  C    7.188224   8.016841   5.179637   1.084057   0.000000
    16  O    4.541812   5.120079   2.911206   4.463506   3.652665
    17  H    6.224942   6.981851   4.051344   2.725221   2.891907
    18  H    6.826618   7.700554   4.947827   1.758440   1.084231
    19  H    7.943697   8.733540   6.011967   1.740759   1.088295
    20  C    5.489839   6.155813   3.718191   3.484859   2.573831
    21  H    5.245526   6.109005   3.115378   2.767376   2.597957
    22  N    5.488677   6.269256   3.311743   2.721946   2.514853
    23  C    6.233577   6.986455   4.173535   2.134768   1.519622
    24  H    6.935795   7.617228   5.337991   3.503929   2.459620
    25  O    6.185554   6.811603   4.676990   3.973439   2.926745
    26  H    6.963013   7.645547   4.910099   2.465684   2.123900
    27  Cu   4.191797   4.784532   2.246629   4.692234   4.292504
    28  Cl   5.430747   5.924496   3.744637   5.568785   5.593825
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.483916   0.000000
    18  H    3.848834   3.402842   0.000000
    19  H    4.076737   3.790381   1.775577   0.000000
    20  C    1.219019   3.239284   2.858036   2.878210   0.000000
    21  H    3.106104   1.619057   2.562091   3.647325   2.858836
    22  N    2.620887   1.009672   2.856838   3.440590   2.392710
    23  C    2.379615   2.053138   2.177946   2.158764   1.519827
    24  H    2.990344   4.544291   2.629608   2.073433   1.897807
    25  O    2.171384   4.412597   3.085310   2.802301   1.300722
    26  H    2.826925   2.244650   3.048243   2.414360   2.082699
    27  Cu   2.080723   2.528123   4.552070   5.048269   2.811589
    28  Cl   4.310855   2.846699   5.972066   6.444755   4.848545
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012804   0.000000
    23  C    2.056222   1.470536   0.000000
    24  H    4.079592   3.818261   2.498896   0.000000
    25  O    3.930622   3.594660   2.453745   0.959518   0.000000
    26  H    2.896683   2.069549   1.088838   2.915854   2.890089
    27  Cu   2.555611   2.024950   2.904212   4.692314   4.065086
    28  Cl   3.578611   3.135317   4.377082   6.631575   6.144056
                   26         27         28
    26  H    0.000000
    27  Cu   3.222170   0.000000
    28  Cl   4.408919   2.275839   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.77D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.011748   -1.346844    0.688384
      2          6           0        2.624541   -0.768245   -0.574443
      3          6           0        3.751913    0.192498   -0.199309
      4          1           0        3.367628    1.035809    0.364252
      5          1           0        4.225414    0.559444   -1.103910
      6          1           0        4.507267   -0.312166    0.393489
      7          7           0        1.567274   -0.085341   -1.334328
      8          1           0        3.029086   -1.582089   -1.170347
      9          1           0        1.167926   -0.720653   -2.011540
     10          1           0        1.961543    0.682849   -1.857569
     11          8           0        2.672470   -2.301058    1.304649
     12          1           0        3.459024   -2.586928    0.834300
     13          8           0        0.973091   -0.939177    1.157366
     14          1           0       -4.387553    1.034479    1.365479
     15          6           0       -4.101436    0.077071    0.945138
     16          8           0       -1.133609   -1.072110   -0.847443
     17          1           0       -1.875963    1.916559    0.781803
     18          1           0       -3.927192   -0.616016    1.760506
     19          1           0       -4.945976   -0.264069    0.349518
     20          6           0       -2.318328   -0.993105   -0.571389
     21          1           0       -1.675467    0.605254    1.710041
     22          7           0       -1.739084    0.916765    0.748435
     23          6           0       -2.872087    0.267374    0.072364
     24          1           0       -3.998164   -1.875832   -0.546584
     25          8           0       -3.105131   -1.981433   -0.881272
     26          1           0       -3.151531    0.905909   -0.764149
     27         29           0        0.003790    0.551650   -0.215671
     28         17           0        0.794355    2.657492    0.130562
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7483143      0.3631777      0.2872985
 Leave Link  202 at Thu Jul  1 12:16:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.0980401575 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2170
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    288.994 Ang**2
 GePol: Cavity volume                                =    303.519 Ang**3
 Leave Link  301 at Thu Jul  1 12:16:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.82D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.91D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 12:16:17 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 12:16:17 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997529    0.068606    0.010410   -0.010981 Ang=   8.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05313659223    
 Leave Link  401 at Thu Jul  1 12:16:20 2021, MaxMem=  4294967296 cpu:        37.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14126700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for    300.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.58D-15 for   1599    164.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    991.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.06D-10 for   1830   1829.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.44D-15 for    136.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.71D-15 for   1644    147.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    150.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.52D-16 for   2163    632.
 E= -2747.38835713439    
 DIIS: error= 4.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.38835713439     IErMin= 1 ErrMin= 4.18D-02
 ErrMax= 4.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D+00 BMatP= 1.76D+00
 IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.77D-02 MaxDP=1.28D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.59D-02    CP:  1.56D+00
 E= -2745.16527269088     Delta-E=        2.223084443517 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.57D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.38835713439     IErMin= 1 ErrMin= 4.18D-02
 ErrMax= 7.57D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D+01 BMatP= 1.76D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D+00 0.818D-01
 Coeff:      0.918D+00 0.818D-01
 Gap=     0.054 Goal=   None    Shift=    0.000
 Gap=     0.516 Goal=   None    Shift=    0.000
 RMSDP=1.28D-01 MaxDP=1.80D+01 DE= 2.22D+00 OVMax= 6.79D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.29D-02    CP:  1.37D+00 -1.82D-01
 E= -2747.52479985226     Delta-E=       -2.359527161379 Rises=F Damp=F
 DIIS: error= 1.51D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.52479985226     IErMin= 3 ErrMin= 1.51D-02
 ErrMax= 1.51D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.62D-01 BMatP= 1.76D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-01 0.125D+00 0.831D+00
 Coeff:      0.442D-01 0.125D+00 0.831D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.36D-02 MaxDP=1.82D+00 DE=-2.36D+00 OVMax= 4.62D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.23D-03    CP:  1.26D+00 -7.66D-02  7.09D-01
 E= -2747.58452710512     Delta-E=       -0.059727252865 Rises=F Damp=F
 DIIS: error= 1.60D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58452710512     IErMin= 4 ErrMin= 1.60D-03
 ErrMax= 1.60D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.82D-03 BMatP= 5.62D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-02 0.116D-01 0.653D-01 0.929D+00
 Coeff:     -0.546D-02 0.116D-01 0.653D-01 0.929D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.61D-03 MaxDP=7.85D-01 DE=-5.97D-02 OVMax= 2.58D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.74D-03    CP:  1.20D+00 -5.45D-02  6.02D-01  1.11D+00
 E= -2747.58691947049     Delta-E=       -0.002392365366 Rises=F Damp=F
 DIIS: error= 6.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58691947049     IErMin= 5 ErrMin= 6.14D-04
 ErrMax= 6.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-03 BMatP= 7.82D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-02-0.133D-02 0.143D-01 0.331D+00 0.660D+00
 Coeff:     -0.321D-02-0.133D-02 0.143D-01 0.331D+00 0.660D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.89D-03 MaxDP=2.51D-01 DE=-2.39D-03 OVMax= 7.07D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.92D-04    CP:  1.22D+00 -6.22D-02  6.34D-01  1.09D+00  8.68D-01
 E= -2747.58763895923     Delta-E=       -0.000719488745 Rises=F Damp=F
 DIIS: error= 3.99D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58763895923     IErMin= 6 ErrMin= 3.99D-04
 ErrMax= 3.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-04 BMatP= 3.22D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-02-0.145D-02 0.193D-01 0.575D-02 0.183D+00 0.795D+00
 Coeff:     -0.145D-02-0.145D-02 0.193D-01 0.575D-02 0.183D+00 0.795D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.21D-03 MaxDP=1.69D-01 DE=-7.19D-04 OVMax= 4.44D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.04D-04    CP:  1.23D+00 -7.04D-02  6.58D-01  1.05D+00  8.17D-01
                    CP:  1.38D+00
 E= -2747.58779555149     Delta-E=       -0.000156592259 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58779555149     IErMin= 7 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-04 BMatP= 6.93D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-03-0.544D-03 0.994D-02-0.678D-01-0.751D-01 0.325D+00
 Coeff-Com:  0.808D+00
 Coeff:     -0.229D-03-0.544D-03 0.994D-02-0.678D-01-0.751D-01 0.325D+00
 Coeff:      0.808D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.92D-04 MaxDP=8.30D-02 DE=-1.57D-04 OVMax= 3.91D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  1.24D+00 -7.39D-02  6.68D-01  1.03D+00  8.06D-01
                    CP:  1.58D+00  1.49D+00
 E= -2747.58785284850     Delta-E=       -0.000057297012 Rises=F Damp=F
 DIIS: error= 9.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58785284850     IErMin= 8 ErrMin= 9.18D-05
 ErrMax= 9.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-05 BMatP= 1.38D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-03 0.543D-04-0.631D-03-0.127D-01-0.502D-01-0.869D-01
 Coeff-Com:  0.242D+00 0.908D+00
 Coeff:      0.150D-03 0.543D-04-0.631D-03-0.127D-01-0.502D-01-0.869D-01
 Coeff:      0.242D+00 0.908D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.41D-04 MaxDP=2.48D-02 DE=-5.73D-05 OVMax= 2.59D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.47D-05    CP:  1.24D+00 -7.45D-02  6.69D-01  1.02D+00  8.05D-01
                    CP:  1.68D+00  1.72D+00  1.64D+00
 E= -2747.58787366667     Delta-E=       -0.000020818165 Rises=F Damp=F
 DIIS: error= 7.37D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58787366667     IErMin= 9 ErrMin= 7.37D-05
 ErrMax= 7.37D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.92D-06 BMatP= 2.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.843D-04 0.818D-04-0.118D-02 0.520D-02-0.680D-02-0.873D-01
 Coeff-Com: -0.422D-01 0.316D+00 0.816D+00
 Coeff:      0.843D-04 0.818D-04-0.118D-02 0.520D-02-0.680D-02-0.873D-01
 Coeff:     -0.422D-01 0.316D+00 0.816D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-04 MaxDP=2.12D-02 DE=-2.08D-05 OVMax= 1.95D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  1.24D+00 -7.49D-02  6.72D-01  1.02D+00  7.98D-01
                    CP:  1.73D+00  1.81D+00  2.00D+00  1.52D+00
 E= -2747.58788422618     Delta-E=       -0.000010559505 Rises=F Damp=F
 DIIS: error= 6.51D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58788422618     IErMin=10 ErrMin= 6.51D-05
 ErrMax= 6.51D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.92D-06 BMatP= 8.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.443D-04-0.150D-04 0.105D-02 0.360D-02 0.214D-01 0.371D-01
 Coeff-Com: -0.121D+00-0.442D+00 0.529D-01 0.145D+01
 Coeff:     -0.443D-04-0.150D-04 0.105D-02 0.360D-02 0.214D-01 0.371D-01
 Coeff:     -0.121D+00-0.442D+00 0.529D-01 0.145D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.57D-04 MaxDP=2.71D-02 DE=-1.06D-05 OVMax= 3.33D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  1.24D+00 -7.55D-02  6.74D-01  1.01D+00  7.91D-01
                    CP:  1.80D+00  1.92D+00  2.33D+00  2.11D+00  2.36D+00
 E= -2747.58789798954     Delta-E=       -0.000013763369 Rises=F Damp=F
 DIIS: error= 4.91D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58789798954     IErMin=11 ErrMin= 4.91D-05
 ErrMax= 4.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-06 BMatP= 4.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-04-0.539D-04 0.115D-03-0.289D-02 0.435D-02 0.647D-01
 Coeff-Com:  0.380D-01-0.206D+00-0.568D+00 0.543D-01 0.161D+01
 Coeff:     -0.640D-04-0.539D-04 0.115D-03-0.289D-02 0.435D-02 0.647D-01
 Coeff:      0.380D-01-0.206D+00-0.568D+00 0.543D-01 0.161D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.13D-02 DE=-1.38D-05 OVMax= 3.93D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.41D-05    CP:  1.24D+00 -7.56D-02  6.76D-01  1.01D+00  7.89D-01
                    CP:  1.85D+00  1.90D+00  2.42D+00  2.37D+00  3.00D+00
                    CP:  2.94D+00
 E= -2747.58790978480     Delta-E=       -0.000011795252 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58790978480     IErMin=12 ErrMin= 3.23D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-06 BMatP= 2.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-04 0.942D-05-0.134D-02-0.383D-02-0.156D-01 0.233D-04
 Coeff-Com:  0.116D+00 0.264D+00-0.275D+00-0.111D+01 0.509D+00 0.152D+01
 Coeff:      0.142D-04 0.942D-05-0.134D-02-0.383D-02-0.156D-01 0.233D-04
 Coeff:      0.116D+00 0.264D+00-0.275D+00-0.111D+01 0.509D+00 0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.82D-04 MaxDP=2.17D-02 DE=-1.18D-05 OVMax= 4.44D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.52D-05    CP:  1.24D+00 -7.59D-02  6.78D-01  1.02D+00  7.83D-01
                    CP:  1.95D+00  1.83D+00  2.25D+00  2.32D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00
 E= -2747.58791694870     Delta-E=       -0.000007163906 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58791694870     IErMin=13 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-07 BMatP= 1.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-04 0.151D-04-0.742D-03-0.733D-03-0.708D-02-0.164D-01
 Coeff-Com:  0.373D-01 0.154D+00 0.449D-01-0.450D+00-0.250D+00 0.597D+00
 Coeff-Com:  0.892D+00
 Coeff:      0.230D-04 0.151D-04-0.742D-03-0.733D-03-0.708D-02-0.164D-01
 Coeff:      0.373D-01 0.154D+00 0.449D-01-0.450D+00-0.250D+00 0.597D+00
 Coeff:      0.892D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.66D-05 MaxDP=1.03D-02 DE=-7.16D-06 OVMax= 1.47D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.17D-05    CP:  1.25D+00 -7.60D-02  6.78D-01  1.02D+00  7.82D-01
                    CP:  1.98D+00  1.80D+00  2.11D+00  2.16D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.44D+00
 E= -2747.58791780669     Delta-E=       -0.000000857991 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58791780669     IErMin=14 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.27D-08 BMatP= 3.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.649D-05 0.254D-05 0.820D-04 0.553D-03 0.183D-02-0.378D-02
 Coeff-Com: -0.172D-01-0.273D-01 0.767D-01 0.146D+00-0.189D+00-0.196D+00
 Coeff-Com:  0.272D+00 0.936D+00
 Coeff:      0.649D-05 0.254D-05 0.820D-04 0.553D-03 0.183D-02-0.378D-02
 Coeff:     -0.172D-01-0.273D-01 0.767D-01 0.146D+00-0.189D+00-0.196D+00
 Coeff:      0.272D+00 0.936D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=2.90D-03 DE=-8.58D-07 OVMax= 3.61D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.67D-06    CP:  1.25D+00 -7.61D-02  6.78D-01  1.02D+00  7.83D-01
                    CP:  2.00D+00  1.77D+00  2.05D+00  2.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.61D+00  1.56D+00
 E= -2747.58791791685     Delta-E=       -0.000000110153 Rises=F Damp=F
 DIIS: error= 4.38D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58791791685     IErMin=15 ErrMin= 4.38D-06
 ErrMax= 4.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-08 BMatP= 7.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-05-0.223D-05 0.210D-03 0.393D-03 0.230D-02 0.181D-02
 Coeff-Com: -0.157D-01-0.457D-01 0.237D-01 0.165D+00-0.246D-01-0.226D+00
 Coeff-Com: -0.926D-01 0.433D+00 0.778D+00
 Coeff:     -0.145D-05-0.223D-05 0.210D-03 0.393D-03 0.230D-02 0.181D-02
 Coeff:     -0.157D-01-0.457D-01 0.237D-01 0.165D+00-0.246D-01-0.226D+00
 Coeff:     -0.926D-01 0.433D+00 0.778D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.46D-03 DE=-1.10D-07 OVMax= 1.16D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  1.25D+00 -7.61D-02  6.78D-01  1.02D+00  7.83D-01
                    CP:  2.01D+00  1.76D+00  2.03D+00  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.67D+00  1.80D+00  1.38D+00
 E= -2747.58791794987     Delta-E=       -0.000000033028 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58791794987     IErMin=16 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-08 BMatP= 2.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05-0.292D-06 0.580D-04-0.108D-03 0.628D-04 0.152D-02
 Coeff-Com:  0.405D-03-0.507D-02-0.138D-01 0.409D-02 0.389D-01-0.115D-04
 Coeff-Com: -0.857D-01-0.140D+00 0.147D+00 0.105D+01
 Coeff:     -0.219D-05-0.292D-06 0.580D-04-0.108D-03 0.628D-04 0.152D-02
 Coeff:      0.405D-03-0.507D-02-0.138D-01 0.409D-02 0.389D-01-0.115D-04
 Coeff:     -0.857D-01-0.140D+00 0.147D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.06D-06 MaxDP=1.05D-03 DE=-3.30D-08 OVMax= 8.38D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.25D+00 -7.61D-02  6.78D-01  1.02D+00  7.83D-01
                    CP:  2.01D+00  1.76D+00  2.02D+00  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00  1.91D+00  1.49D+00
                    CP:  1.81D+00
 E= -2747.58791797182     Delta-E=       -0.000000021949 Rises=F Damp=F
 DIIS: error= 3.12D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58791797182     IErMin=17 ErrMin= 3.12D-06
 ErrMax= 3.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.21D-09 BMatP= 1.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-06 0.325D-07-0.119D-03-0.184D-03-0.121D-02-0.934D-03
 Coeff-Com:  0.888D-02 0.256D-01-0.140D-01-0.928D-01 0.193D-01 0.125D+00
 Coeff-Com:  0.349D-01-0.267D+00-0.422D+00 0.200D+00 0.138D+01
 Coeff:     -0.291D-06 0.325D-07-0.119D-03-0.184D-03-0.121D-02-0.934D-03
 Coeff:      0.888D-02 0.256D-01-0.140D-01-0.928D-01 0.193D-01 0.125D+00
 Coeff:      0.349D-01-0.267D+00-0.422D+00 0.200D+00 0.138D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.80D-06 MaxDP=9.47D-04 DE=-2.19D-08 OVMax= 1.19D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.74D-07    CP:  1.25D+00 -7.61D-02  6.78D-01  1.02D+00  7.83D-01
                    CP:  2.02D+00  1.75D+00  2.01D+00  2.05D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.73D+00  2.02D+00  1.58D+00
                    CP:  2.91D+00  2.27D+00
 E= -2747.58791799541     Delta-E=       -0.000000023584 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58791799541     IErMin=18 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.89D-09 BMatP= 7.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-05 0.117D-05-0.718D-04 0.520D-04-0.298D-03-0.150D-02
 Coeff-Com:  0.157D-02 0.949D-02 0.885D-02-0.243D-01-0.249D-01 0.246D-01
 Coeff-Com:  0.757D-01 0.587D-01-0.204D+00-0.833D+00 0.268D+00 0.164D+01
 Coeff:      0.179D-05 0.117D-05-0.718D-04 0.520D-04-0.298D-03-0.150D-02
 Coeff:      0.157D-02 0.949D-02 0.885D-02-0.243D-01-0.249D-01 0.246D-01
 Coeff:      0.757D-01 0.587D-01-0.204D+00-0.833D+00 0.268D+00 0.164D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.22D-06 MaxDP=1.10D-03 DE=-2.36D-08 OVMax= 1.63D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  1.25D+00 -7.61D-02  6.78D-01  1.02D+00  7.82D-01
                    CP:  2.03D+00  1.74D+00  2.01D+00  2.06D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.76D+00  2.15D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  2.57D+00
 E= -2747.58791801586     Delta-E=       -0.000000020457 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58791801586     IErMin=19 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-09 BMatP= 3.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-07-0.592D-06 0.698D-04 0.656D-04 0.625D-03 0.654D-03
 Coeff-Com: -0.455D-02-0.141D-01 0.488D-02 0.474D-01-0.273D-02-0.632D-01
 Coeff-Com: -0.306D-01 0.113D+00 0.249D+00 0.622D-01-0.720D+00-0.320D+00
 Coeff-Com:  0.168D+01
 Coeff:      0.223D-07-0.592D-06 0.698D-04 0.656D-04 0.625D-03 0.654D-03
 Coeff:     -0.455D-02-0.141D-01 0.488D-02 0.474D-01-0.273D-02-0.632D-01
 Coeff:     -0.306D-01 0.113D+00 0.249D+00 0.622D-01-0.720D+00-0.320D+00
 Coeff:      0.168D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.14D-06 MaxDP=8.99D-04 DE=-2.05D-08 OVMax= 1.12D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.04D-07    CP:  1.25D+00 -7.61D-02  6.79D-01  1.02D+00  7.82D-01
                    CP:  2.03D+00  1.74D+00  2.00D+00  2.06D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.78D+00  2.23D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.90D+00
 E= -2747.58791802279     Delta-E=       -0.000000006929 Rises=F Damp=F
 DIIS: error= 4.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58791802279     IErMin=20 ErrMin= 4.54D-07
 ErrMax= 4.54D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.65D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-06-0.398D-06 0.309D-04-0.214D-04 0.150D-03 0.605D-03
 Coeff-Com: -0.895D-03-0.467D-02-0.251D-02 0.129D-01 0.687D-02-0.131D-01
 Coeff-Com: -0.266D-01-0.107D-01 0.839D-01 0.291D+00-0.157D+00-0.586D+00
 Coeff-Com:  0.186D+00 0.122D+01
 Coeff:     -0.370D-06-0.398D-06 0.309D-04-0.214D-04 0.150D-03 0.605D-03
 Coeff:     -0.895D-03-0.467D-02-0.251D-02 0.129D-01 0.687D-02-0.131D-01
 Coeff:     -0.266D-01-0.107D-01 0.839D-01 0.291D+00-0.157D+00-0.586D+00
 Coeff:      0.186D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.43D-06 MaxDP=3.04D-04 DE=-6.93D-09 OVMax= 4.75D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58791802392     Delta-E=       -0.000000001123 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58791802392     IErMin=20 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-10 BMatP= 3.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-06-0.121D-04-0.241D-04-0.133D-03 0.874D-05 0.113D-02
 Coeff-Com:  0.277D-02-0.203D-02-0.101D-01 0.230D-02 0.149D-01 0.176D-02
 Coeff-Com: -0.371D-01-0.522D-01 0.641D-01 0.178D+00-0.674D-01-0.460D+00
 Coeff-Com:  0.310D+00 0.105D+01
 Coeff:     -0.236D-06-0.121D-04-0.241D-04-0.133D-03 0.874D-05 0.113D-02
 Coeff:      0.277D-02-0.203D-02-0.101D-01 0.230D-02 0.149D-01 0.176D-02
 Coeff:     -0.371D-01-0.522D-01 0.641D-01 0.178D+00-0.674D-01-0.460D+00
 Coeff:      0.310D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.55D-04 DE=-1.12D-09 OVMax= 1.76D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.11D-07    CP:  1.00D+00
 E= -2747.58791802425     Delta-E=       -0.000000000327 Rises=F Damp=F
 DIIS: error= 8.80D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58791802425     IErMin=20 ErrMin= 8.80D-08
 ErrMax= 8.80D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.976D-05 0.315D-05-0.465D-04-0.123D-03 0.376D-03 0.143D-02
 Coeff-Com:  0.232D-03-0.447D-02-0.927D-03 0.509D-02 0.599D-02-0.401D-02
 Coeff-Com: -0.289D-01-0.581D-01 0.736D-01 0.133D+00-0.153D+00-0.254D+00
 Coeff-Com:  0.268D+00 0.102D+01
 Coeff:     -0.976D-05 0.315D-05-0.465D-04-0.123D-03 0.376D-03 0.143D-02
 Coeff:      0.232D-03-0.447D-02-0.927D-03 0.509D-02 0.599D-02-0.401D-02
 Coeff:     -0.289D-01-0.581D-01 0.736D-01 0.133D+00-0.153D+00-0.254D+00
 Coeff:      0.268D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.69D-07 MaxDP=8.26D-05 DE=-3.27D-10 OVMax= 6.33D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.62D-08    CP:  1.00D+00  1.44D+00
 E= -2747.58791802419     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 5.73D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58791802425     IErMin=20 ErrMin= 5.73D-08
 ErrMax= 5.73D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.17D-12 BMatP= 2.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-05 0.135D-04-0.217D-04-0.116D-03-0.210D-03 0.365D-03
 Coeff-Com:  0.826D-03-0.460D-03-0.167D-02 0.898D-03 0.636D-02 0.357D-02
 Coeff-Com: -0.256D-01-0.215D-01 0.469D-01 0.632D-01-0.123D+00-0.180D+00
 Coeff-Com:  0.207D+00 0.102D+01
 Coeff:      0.437D-05 0.135D-04-0.217D-04-0.116D-03-0.210D-03 0.365D-03
 Coeff:      0.826D-03-0.460D-03-0.167D-02 0.898D-03 0.636D-02 0.357D-02
 Coeff:     -0.256D-01-0.215D-01 0.469D-01 0.632D-01-0.123D+00-0.180D+00
 Coeff:      0.207D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.21D-05 DE= 5.37D-11 OVMax= 1.95D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.40D-08    CP:  1.00D+00  1.55D+00  1.11D+00
 E= -2747.58791802411     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 4.61D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58791802425     IErMin=20 ErrMin= 4.61D-08
 ErrMax= 4.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-12 BMatP= 6.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-06-0.732D-05-0.213D-04-0.250D-04-0.752D-06 0.825D-04
 Coeff-Com:  0.949D-05-0.104D-03-0.634D-04 0.752D-03 0.174D-02 0.164D-02
 Coeff-Com: -0.942D-02-0.548D-02 0.277D-01 0.134D-01-0.766D-01-0.131D+00
 Coeff-Com:  0.228D+00 0.949D+00
 Coeff:     -0.379D-06-0.732D-05-0.213D-04-0.250D-04-0.752D-06 0.825D-04
 Coeff:      0.949D-05-0.104D-03-0.634D-04 0.752D-03 0.174D-02 0.164D-02
 Coeff:     -0.942D-02-0.548D-02 0.277D-01 0.134D-01-0.766D-01-0.131D+00
 Coeff:      0.228D+00 0.949D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=4.03D-06 DE= 7.73D-11 OVMax= 1.15D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.56D+00  1.07D+00  1.36D+00
 E= -2747.58791802412     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 3.98D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58791802425     IErMin=20 ErrMin= 3.98D-08
 ErrMax= 3.98D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-12 BMatP= 2.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-06 0.845D-05 0.278D-04-0.408D-04-0.943D-04 0.376D-04
 Coeff-Com:  0.257D-03-0.152D-03-0.117D-02-0.611D-03 0.560D-02 0.422D-02
 Coeff-Com: -0.110D-01-0.133D-01 0.327D-01 0.362D-01-0.687D-01-0.237D+00
 Coeff-Com:  0.119D+00 0.113D+01
 Coeff:      0.659D-06 0.845D-05 0.278D-04-0.408D-04-0.943D-04 0.376D-04
 Coeff:      0.257D-03-0.152D-03-0.117D-02-0.611D-03 0.560D-02 0.422D-02
 Coeff:     -0.110D-01-0.133D-01 0.327D-01 0.362D-01-0.687D-01-0.237D+00
 Coeff:      0.119D+00 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.60D-08 MaxDP=4.49D-06 DE=-5.46D-12 OVMax= 1.30D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  1.56D+00  1.15D+00  1.32D+00  1.40D+00
 E= -2747.58791802413     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 3.35D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58791802425     IErMin=20 ErrMin= 3.35D-08
 ErrMax= 3.35D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.00D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-04 0.432D-04 0.126D-04-0.104D-03-0.174D-04 0.109D-03
 Coeff-Com:  0.312D-04-0.727D-03-0.102D-02 0.280D-03 0.611D-02 0.880D-03
 Coeff-Com: -0.185D-01-0.102D-02 0.517D-01 0.604D-01-0.180D+00-0.524D+00
 Coeff-Com:  0.214D+00 0.139D+01
 Coeff:      0.184D-04 0.432D-04 0.126D-04-0.104D-03-0.174D-04 0.109D-03
 Coeff:      0.312D-04-0.727D-03-0.102D-02 0.280D-03 0.611D-02 0.880D-03
 Coeff:     -0.185D-01-0.102D-02 0.517D-01 0.604D-01-0.180D+00-0.524D+00
 Coeff:      0.214D+00 0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.26D-08 MaxDP=4.28D-06 DE=-9.09D-12 OVMax= 1.81D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.22D-09    CP:  1.00D+00  1.57D+00  1.20D+00  1.20D+00  1.55D+00
                    CP:  2.12D+00
 E= -2747.58791802424     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 2.56D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58791802425     IErMin=20 ErrMin= 2.56D-08
 ErrMax= 2.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.82D-13 BMatP= 8.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-04 0.262D-04 0.247D-04 0.205D-05-0.183D-03 0.268D-03
 Coeff-Com:  0.103D-02 0.114D-04-0.715D-02-0.230D-02 0.149D-01 0.785D-02
 Coeff-Com: -0.395D-01-0.234D-01 0.980D-01 0.222D+00-0.282D+00-0.120D+01
 Coeff-Com:  0.302D+00 0.191D+01
 Coeff:     -0.231D-04 0.262D-04 0.247D-04 0.205D-05-0.183D-03 0.268D-03
 Coeff:      0.103D-02 0.114D-04-0.715D-02-0.230D-02 0.149D-01 0.785D-02
 Coeff:     -0.395D-01-0.234D-01 0.980D-01 0.222D+00-0.282D+00-0.120D+01
 Coeff:      0.302D+00 0.191D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=3.59D-06 DE=-1.08D-10 OVMax= 3.14D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.57D+00  1.25D+00  1.15D+00  2.01D+00
                    CP:  3.00D+00  2.51D+00
 E= -2747.58791802421     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58791802425     IErMin=20 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-13 BMatP= 4.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04-0.317D-06 0.383D-05 0.102D-04-0.201D-04 0.184D-03
 Coeff-Com:  0.290D-03 0.704D-03-0.274D-02-0.105D-02 0.759D-02 0.110D-02
 Coeff-Com: -0.204D-01-0.271D-01 0.726D-01 0.236D+00-0.101D+00-0.665D+00
 Coeff-Com:  0.278D-01 0.147D+01
 Coeff:     -0.138D-04-0.317D-06 0.383D-05 0.102D-04-0.201D-04 0.184D-03
 Coeff:      0.290D-03 0.704D-03-0.274D-02-0.105D-02 0.759D-02 0.110D-02
 Coeff:     -0.204D-01-0.271D-01 0.726D-01 0.236D+00-0.101D+00-0.665D+00
 Coeff:      0.278D-01 0.147D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.76D-08 MaxDP=4.79D-06 DE= 2.36D-11 OVMax= 1.96D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.72D-09    CP:  1.00D+00  1.59D+00  1.31D+00  1.19D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00
 E= -2747.58791802425     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 3.46D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58791802425     IErMin=20 ErrMin= 3.46D-09
 ErrMax= 3.46D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-14 BMatP= 1.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.917D-05-0.169D-04 0.616D-04-0.243D-04-0.165D-03-0.784D-04
 Coeff-Com:  0.151D-02-0.970D-04-0.295D-02 0.606D-04 0.821D-02-0.695D-03
 Coeff-Com: -0.290D-01-0.219D-01 0.138D+00 0.221D+00-0.294D+00-0.409D+00
 Coeff-Com:  0.492D+00 0.897D+00
 Coeff:     -0.917D-05-0.169D-04 0.616D-04-0.243D-04-0.165D-03-0.784D-04
 Coeff:      0.151D-02-0.970D-04-0.295D-02 0.606D-04 0.821D-02-0.695D-03
 Coeff:     -0.290D-01-0.219D-01 0.138D+00 0.221D+00-0.294D+00-0.409D+00
 Coeff:      0.492D+00 0.897D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.35D-06 DE=-3.18D-11 OVMax= 5.62D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.51D-09    CP:  1.00D+00  1.60D+00  1.32D+00  1.24D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  1.99D+00  1.28D+00
 E= -2747.58791802419     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.42D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.58791802425     IErMin=20 ErrMin= 1.42D-09
 ErrMax= 1.42D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-15 BMatP= 2.76D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-05 0.162D-04-0.188D-04-0.122D-03-0.862D-04 0.534D-03
 Coeff-Com:  0.664D-03-0.108D-02-0.202D-02 0.331D-02 0.538D-02-0.551D-02
 Coeff-Com: -0.293D-01-0.307D-02 0.123D+00 0.348D-01-0.179D+00-0.973D-01
 Coeff-Com:  0.278D+00 0.872D+00
 Coeff:     -0.140D-05 0.162D-04-0.188D-04-0.122D-03-0.862D-04 0.534D-03
 Coeff:      0.664D-03-0.108D-02-0.202D-02 0.331D-02 0.538D-02-0.551D-02
 Coeff:     -0.293D-01-0.307D-02 0.123D+00 0.348D-01-0.179D+00-0.973D-01
 Coeff:      0.278D+00 0.872D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.18D-09 MaxDP=4.69D-07 DE= 5.46D-11 OVMax= 1.12D-07

 Error on total polarization charges =  0.01399
 SCF Done:  E(UBHandHLYP) =  -2747.58791802     A.U. after   30 cycles
            NFock= 30  Conv=0.32D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739193800241D+03 PE=-9.657565210147D+03 EE= 2.595685451725D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:20:55 2021, MaxMem=  4294967296 cpu:      4357.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14715908D+03


 **** Warning!!: The largest beta MO coefficient is  0.14612187D+03

 Leave Link  801 at Thu Jul  1 12:20:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:20:55 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:20:55 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 12:25:25 2021, MaxMem=  4294967296 cpu:      4302.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 6.79D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-01 1.77D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-03 5.85D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-05 7.06D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-07 3.85D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-09 4.43D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.12D-11 3.56D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.23D-13 2.78D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.26D-15 3.84D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-15 5.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.25 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 12:46:07 2021, MaxMem=  4294967296 cpu:     18824.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Thu Jul  1 12:46:18 2021, MaxMem=  4294967296 cpu:       158.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 12:46:18 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 12:49:55 2021, MaxMem=  4294967296 cpu:      3478.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.79524498D+00-2.29615161D+00-1.39060040D+00
 Polarizability= 1.77408595D+02 1.49525131D+00 1.56739325D+02
                -6.96831975D+00 3.44741169D+00 1.31594552D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000048753    0.000344680   -0.000198950
      2        6           0.000139798    0.001184544   -0.000313475
      3        6           0.000043182   -0.000328442   -0.000037646
      4        1           0.000200412    0.000001717    0.000026863
      5        1          -0.000130230    0.000072270   -0.000041141
      6        1           0.000058340   -0.000473889   -0.000044121
      7        7           0.001587388    0.000252966   -0.000777271
      8        1          -0.000401597    0.000647853    0.000635556
      9        1          -0.000796963   -0.000606441   -0.000807559
     10        1           0.000251651   -0.000139070    0.000030908
     11        8          -0.000052994    0.000029277    0.000347807
     12        1           0.000345472    0.000387265    0.000174467
     13        8          -0.002310049    0.000344333   -0.000338116
     14        1          -0.000045215   -0.000244224    0.000117047
     15        6           0.000886815   -0.000408541   -0.000746358
     16        8           0.000886368   -0.001976208   -0.000891675
     17        1           0.000484256    0.000475395    0.000508537
     18        1          -0.000520225    0.001450232   -0.000250942
     19        1          -0.000208978    0.001158053    0.001303333
     20        6          -0.002101455   -0.001239015    0.001390909
     21        1          -0.000726320   -0.000310269   -0.000547201
     22        7           0.001799550   -0.000274360   -0.000396248
     23        6           0.000557820   -0.000746982    0.000513948
     24        1           0.000905427   -0.001117116   -0.001078454
     25        8           0.000778428    0.001390256    0.000056648
     26        1          -0.001291069    0.000009288   -0.001478502
     27       29           0.000280600    0.001367695    0.002520775
     28       17          -0.000669165   -0.001251267    0.000320860
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002520775 RMS     0.000850510
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 12:49:56 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003719900 RMS     0.001229237
 Search for a local minimum.
 Step number   4 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12292D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.66174.
 Iteration  1 RMS(Cart)=  0.19734439 RMS(Int)=  0.00953659
 Iteration  2 RMS(Cart)=  0.02388371 RMS(Int)=  0.00012019
 Iteration  3 RMS(Cart)=  0.00026267 RMS(Int)=  0.00003712
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00003712
 ITry= 1 IFail=0 DXMaxC= 7.24D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86904   0.00013  -0.00116   0.00000  -0.00116   2.86788
    R2        2.48329   0.00016  -0.00271   0.00000  -0.00271   2.48058
    R3        2.28723  -0.00215   0.00149   0.00000   0.00149   2.28872
    R4        2.88746   0.00004   0.00056   0.00000   0.00056   2.88803
    R5        2.77834   0.00300   0.00326   0.00000   0.00326   2.78161
    R6        2.05373  -0.00026  -0.00008   0.00000  -0.00008   2.05365
    R7        2.04968   0.00008  -0.00008   0.00000  -0.00008   2.04960
    R8        2.05029   0.00003  -0.00034   0.00000  -0.00034   2.04996
    R9        2.04986  -0.00038  -0.00020   0.00000  -0.00020   2.04965
   R10        1.91013   0.00037   0.00049   0.00000   0.00049   1.91062
   R11        1.90792   0.00003   0.00031   0.00000   0.00031   1.90823
   R12        3.82717   0.00151   0.00240   0.00000   0.00240   3.82956
   R13        1.81415  -0.00041   0.00010   0.00000   0.00010   1.81426
   R14        2.04857   0.00021   0.00033   0.00000   0.00033   2.04890
   R15        2.04890   0.00144   0.00204   0.00000   0.00204   2.05094
   R16        2.05658  -0.00107  -0.00282   0.00000  -0.00282   2.05376
   R17        2.87167   0.00116   0.00381   0.00000   0.00381   2.87548
   R18        2.30361  -0.00046  -0.00014   0.00000  -0.00014   2.30347
   R19        1.90800   0.00004  -0.00049   0.00000  -0.00049   1.90752
   R20        2.87206  -0.00089  -0.00334   0.00000  -0.00334   2.86872
   R21        2.45801   0.00181   0.00250   0.00000   0.00250   2.46051
   R22        1.91392  -0.00051  -0.00062   0.00000  -0.00062   1.91330
   R23        2.77891   0.00035  -0.00106   0.00000  -0.00106   2.77785
   R24        3.82660   0.00021  -0.00185   0.00000  -0.00185   3.82475
   R25        2.05761   0.00000   0.00061   0.00000   0.00061   2.05822
   R26        1.81323   0.00031   0.00043   0.00000   0.00043   1.81366
   R27        4.30071   0.00125   0.00012   0.00000   0.00012   4.30084
    A1        2.05315   0.00117   0.00646   0.00000   0.00646   2.05961
    A2        2.14159  -0.00005  -0.00426   0.00000  -0.00426   2.13733
    A3        2.08786  -0.00114  -0.00216   0.00000  -0.00216   2.08570
    A4        1.91051  -0.00061   0.00397   0.00000   0.00397   1.91448
    A5        1.89301   0.00277  -0.00228   0.00000  -0.00229   1.89072
    A6        1.89751  -0.00078  -0.00384   0.00000  -0.00384   1.89367
    A7        1.94487  -0.00226  -0.00373   0.00000  -0.00374   1.94114
    A8        1.90798   0.00063   0.00206   0.00000   0.00206   1.91003
    A9        1.90935   0.00029   0.00377   0.00000   0.00377   1.91312
   A10        1.93374  -0.00030  -0.00073   0.00000  -0.00073   1.93301
   A11        1.90706   0.00000  -0.00070   0.00000  -0.00070   1.90635
   A12        1.93416   0.00040   0.00221   0.00000   0.00221   1.93637
   A13        1.90167   0.00012  -0.00080   0.00000  -0.00080   1.90087
   A14        1.90127   0.00002   0.00130   0.00000   0.00130   1.90257
   A15        1.88503  -0.00023  -0.00133   0.00000  -0.00134   1.88370
   A16        1.91606   0.00008   0.00112   0.00000   0.00110   1.91716
   A17        1.91819  -0.00150  -0.00255   0.00000  -0.00254   1.91564
   A18        1.99958   0.00282  -0.01193   0.00000  -0.01192   1.98765
   A19        1.86010  -0.00003  -0.00224   0.00000  -0.00223   1.85788
   A20        1.83667  -0.00056   0.01144   0.00000   0.01144   1.84811
   A21        1.92668  -0.00092   0.00521   0.00000   0.00523   1.93191
   A22        1.98058   0.00061   0.00383   0.00000   0.00383   1.98442
   A23        1.89165   0.00049   0.00509   0.00000   0.00510   1.89675
   A24        1.85901  -0.00047   0.00307   0.00000   0.00309   1.86210
   A25        1.90246  -0.00035   0.00035   0.00000   0.00036   1.90282
   A26        1.91337  -0.00074  -0.00775   0.00000  -0.00776   1.90561
   A27        1.96271  -0.00103  -0.01097   0.00000  -0.01097   1.95174
   A28        1.93126   0.00211   0.01087   0.00000   0.01087   1.94214
   A29        2.09876   0.00007   0.00998   0.00000   0.00998   2.10874
   A30        2.07679   0.00022  -0.00243   0.00000  -0.00243   2.07437
   A31        2.10678  -0.00035  -0.00742   0.00000  -0.00742   2.09936
   A32        1.85636  -0.00004   0.00189   0.00000   0.00180   1.85816
   A33        1.92626  -0.00160  -0.00059   0.00000  -0.00038   1.92588
   A34        1.88700   0.00180   0.02608   0.00000   0.02621   1.91321
   A35        1.92738   0.00135   0.00072   0.00000   0.00071   1.92809
   A36        1.92040  -0.00262  -0.04765   0.00000  -0.04771   1.87269
   A37        1.94403   0.00105   0.01806   0.00000   0.01818   1.96221
   A38        2.01991   0.00083  -0.01512   0.00000  -0.01512   2.00479
   A39        1.99825  -0.00286  -0.01181   0.00000  -0.01180   1.98645
   A40        1.88290   0.00203   0.01538   0.00000   0.01535   1.89825
   A41        1.85485   0.00195   0.00987   0.00000   0.00996   1.86482
   A42        1.82809  -0.00231   0.00014   0.00000   0.00013   1.82822
   A43        1.86708   0.00032   0.00347   0.00000   0.00346   1.87054
   A44        1.97824   0.00121   0.00681   0.00000   0.00681   1.98505
   A45        1.67789   0.00084   0.01300   0.00000   0.01300   1.69090
   A46        1.63054   0.00288   0.03310   0.00000   0.03310   1.66365
   A47        3.30844   0.00372   0.04610   0.00000   0.04610   3.35454
   A48        3.07871  -0.00011   0.12742   0.00000   0.12742   3.20613
    D1       -1.34856  -0.00040   0.00604   0.00000   0.00604  -1.34252
    D2        2.80926   0.00102   0.00962   0.00000   0.00962   2.81888
    D3        0.73459  -0.00046   0.00857   0.00000   0.00857   0.74316
    D4        1.75614  -0.00095   0.00701   0.00000   0.00701   1.76315
    D5       -0.36922   0.00048   0.01059   0.00000   0.01059  -0.35863
    D6       -2.44389  -0.00101   0.00954   0.00000   0.00954  -2.43435
    D7       -0.08620  -0.00037   0.00300   0.00000   0.00300  -0.08320
    D8        3.09110   0.00013   0.00211   0.00000   0.00211   3.09322
    D9       -1.10336  -0.00090  -0.00518   0.00000  -0.00518  -1.10855
   D10        3.08443  -0.00086  -0.00329   0.00000  -0.00329   3.08114
   D11        1.00932  -0.00081  -0.00254   0.00000  -0.00255   1.00677
   D12        0.99051   0.00071  -0.00781   0.00000  -0.00781   0.98270
   D13       -1.10488   0.00076  -0.00591   0.00000  -0.00591  -1.11079
   D14        3.10319   0.00081  -0.00517   0.00000  -0.00517   3.09802
   D15        3.10313   0.00004  -0.00412   0.00000  -0.00412   3.09901
   D16        1.00774   0.00008  -0.00222   0.00000  -0.00222   1.00552
   D17       -1.06737   0.00013  -0.00148   0.00000  -0.00148  -1.06885
   D18       -1.62808  -0.00143   0.03367   0.00000   0.03367  -1.59441
   D19        2.61455  -0.00056   0.03723   0.00000   0.03722   2.65177
   D20        0.43364  -0.00025   0.04126   0.00000   0.04127   0.47491
   D21        2.55093  -0.00108   0.03254   0.00000   0.03255   2.58347
   D22        0.51038  -0.00020   0.03610   0.00000   0.03609   0.54647
   D23       -1.67054   0.00010   0.04013   0.00000   0.04014  -1.63039
   D24        0.43911  -0.00060   0.02986   0.00000   0.02986   0.46897
   D25       -1.60145   0.00028   0.03342   0.00000   0.03341  -1.56803
   D26        2.50083   0.00058   0.03745   0.00000   0.03746   2.53829
   D27        1.63378  -0.00233  -0.00052   0.00000  -0.00052   1.63326
   D28       -2.54322  -0.00096   0.00166   0.00000   0.00168  -2.54154
   D29       -0.54265  -0.00173   0.00780   0.00000   0.00778  -0.53487
   D30        3.11774   0.00042  -0.00468   0.00000  -0.00472   3.11302
   D31        0.95084  -0.00051   0.00454   0.00000   0.00458   0.95543
   D32       -1.12529  -0.00057  -0.00310   0.00000  -0.00309  -1.12837
   D33        1.01958   0.00071  -0.00433   0.00000  -0.00437   1.01521
   D34       -1.14731  -0.00023   0.00489   0.00000   0.00493  -1.14238
   D35        3.05974  -0.00028  -0.00275   0.00000  -0.00274   3.05700
   D36       -1.12668   0.00086   0.00567   0.00000   0.00562  -1.12106
   D37        2.98961  -0.00008   0.01489   0.00000   0.01492   3.00453
   D38        0.91348  -0.00013   0.00725   0.00000   0.00725   0.92073
   D39       -2.65940   0.00013   0.11304   0.00000   0.11302  -2.54638
   D40       -0.41972  -0.00143   0.09431   0.00000   0.09432  -0.32540
   D41        1.55315  -0.00126   0.10239   0.00000   0.10239   1.65554
   D42        0.52706   0.00150   0.10941   0.00000   0.10939   0.63645
   D43        2.76674  -0.00007   0.09067   0.00000   0.09069   2.85743
   D44       -1.54357   0.00010   0.09875   0.00000   0.09876  -1.44482
   D45        3.03565   0.00203   0.04314   0.00000   0.04313   3.07879
   D46       -0.15025   0.00068   0.04701   0.00000   0.04701  -0.10323
   D47       -1.39534  -0.00061  -0.07590   0.00000  -0.07591  -1.47125
   D48        2.63549  -0.00118  -0.05528   0.00000  -0.05532   2.58017
   D49        0.68967   0.00044  -0.06145   0.00000  -0.06146   0.62821
   D50        0.65226  -0.00082  -0.07349   0.00000  -0.07349   0.57877
   D51       -1.60010  -0.00139  -0.05287   0.00000  -0.05290  -1.65300
   D52        2.73728   0.00022  -0.05904   0.00000  -0.05904   2.67823
   D53        2.79161  -0.00249  -0.12147   0.00000  -0.12143   2.67018
   D54        0.53925  -0.00306  -0.10085   0.00000  -0.10084   0.43841
   D55       -1.40656  -0.00145  -0.10701   0.00000  -0.10698  -1.51354
   D56        0.34521  -0.00261  -0.15061   0.00000  -0.15040   0.19482
   D57       -1.67536  -0.00216  -0.14078   0.00000  -0.14086  -1.81622
   D58        2.46447  -0.00276  -0.12065   0.00000  -0.12078   2.34369
         Item               Value     Threshold  Converged?
 Maximum Force            0.003720     0.000450     NO 
 RMS     Force            0.001229     0.000300     NO 
 Maximum Displacement     0.723677     0.001800     NO 
 RMS     Displacement     0.208052     0.001200     NO 
 Predicted change in Energy=-1.215713D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 12:49:56 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.073094    1.507152   -0.313423
      2          6           0       -2.722260    0.334033   -1.024432
      3          6           0       -3.817994   -0.261292   -0.140921
      4          1           0       -3.397277   -0.665002    0.773616
      5          1           0       -4.317633   -1.058995   -0.680179
      6          1           0       -4.561168    0.487028    0.112317
      7          7           0       -1.679405   -0.660934   -1.323045
      8          1           0       -3.160584    0.692660   -1.951938
      9          1           0       -1.291504   -0.486839   -2.240358
     10          1           0       -2.087580   -1.583976   -1.355686
     11          8           0       -2.723619    2.646919   -0.284353
     12          1           0       -3.537959    2.639510   -0.792797
     13          8           0       -1.005654    1.415086    0.251337
     14          1           0        4.058961    0.505430    1.789869
     15          6           0        3.824079    0.824818    0.780719
     16          8           0        1.133558    0.093212   -1.535078
     17          1           0        1.666354   -0.871020    1.766098
     18          1           0        3.499522    1.860034    0.810512
     19          1           0        4.745773    0.755841    0.209004
     20          6           0        2.291008    0.266100   -1.194138
     21          1           0        1.370024    0.700980    1.512414
     22          7           0        1.542200   -0.178855    1.041936
     23          6           0        2.749884   -0.088611    0.208758
     24          1           0        4.017869    0.878891   -1.708769
     25          8           0        3.142695    0.718884   -2.068747
     26          1           0        3.156258   -1.095335    0.121342
     27         29           0       -0.111392   -0.616388   -0.040032
     28         17           0       -0.883901   -2.209418    1.390081
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517617   0.000000
     3  C    2.490346   1.528278   0.000000
     4  H    2.766472   2.164878   1.084603   0.000000
     5  H    3.428933   2.145752   1.084791   1.765166   0.000000
     6  H    2.722577   2.167300   1.084629   1.766107   1.754294
     7  N    2.423824   1.471963   2.476023   2.710551   2.744445
     8  H    2.128560   1.086743   2.149882   3.054164   2.454471
     9  H    2.880965   2.049236   3.292667   3.681041   3.452387
    10  H    3.262146   2.047268   2.493888   2.663408   2.388525
    11  O    1.312668   2.428407   3.110613   3.541459   4.053561
    12  H    1.912555   2.456470   2.986304   3.659678   3.781470
    13  O    1.211139   2.396455   3.297478   3.212383   4.237689
    14  H    6.559678   7.344020   8.146302   7.615652   8.872198
    15  C    6.036503   6.808377   7.773694   7.373438   8.483540
    16  O    3.711372   3.896933   5.156279   5.141344   5.636836
    17  H    4.895260   5.338459   5.838369   5.164089   6.467434
    18  H    5.695770   6.663803   7.677974   7.344590   8.476485
    19  H    6.879995   7.580950   8.631054   8.285339   9.285990
    20  C    4.621824   5.016600   6.221520   6.090615   6.759746
    21  H    3.979781   4.828771   5.529468   5.013870   6.344638
    22  N    4.213071   4.766398   5.489774   4.970590   6.170735
    23  C    5.106882   5.625278   6.579446   6.199909   7.188996
    24  H    6.280249   6.796656   8.072106   7.970585   8.619396
    25  O    5.559405   5.969624   7.288926   7.263980   7.793938
    26  H    5.857310   6.157343   7.028841   6.599960   7.516835
    27  Cu   2.903865   2.947706   3.724938   3.385472   4.277634
    28  Cl   4.257816   3.959618   3.840320   3.013686   4.171326
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417988   0.000000
     8  H    2.503013   2.102763   0.000000
     9  H    4.144177   1.011058   2.228870   0.000000
    10  H    3.544394   1.009792   2.586489   1.618670   0.000000
    11  O    2.863401   3.620932   2.605937   3.961987   4.410530
    12  H    2.549386   3.824698   2.297008   4.112913   4.500920
    13  O    3.677268   2.691185   3.165445   3.147629   3.570359
    14  H    8.781865   6.631703   8.133757   6.771617   7.213883
    15  C    8.418624   6.076316   7.501360   6.084122   6.731584
    16  O    5.941289   2.920010   4.355774   2.591294   3.636052
    17  H    6.584931   4.558623   6.290327   4.994818   4.934152
    18  H    8.206543   6.142363   7.304170   6.145693   6.911536
    19  H    9.311325   6.755541   8.196593   6.632672   7.390380
    20  C    6.979109   4.079239   5.520514   3.807346   4.756145
    21  H    6.097958   4.381057   5.703351   4.751625   5.040045
    22  N    6.209565   4.025453   5.642606   4.347204   4.571461
    23  C    7.334313   4.721502   6.341343   4.742317   5.299496
    24  H    8.778940   5.914286   7.184984   5.507926   6.592943
    25  O    8.010013   5.070761   6.304416   4.598406   5.759115
    26  H    7.877984   5.065432   6.884614   5.072522   5.469755
    27  Cu   4.587073   2.026517   3.829694   2.500176   2.563687
    28  Cl   4.735588   3.223613   4.977392   4.038998   3.062557
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960063   0.000000
    13  O    2.180775   3.000333   0.000000
    14  H    7.408898   8.302871   5.370743   0.000000
    15  C    6.879446   7.743944   4.894382   1.084233   0.000000
    16  O    4.792030   5.371935   3.084616   4.447829   3.624509
    17  H    5.987663   6.779133   3.828891   2.760390   2.915925
    18  H    6.367527   7.259774   4.561498   1.762687   1.085310
    19  H    7.720841   8.554065   5.789240   1.741708   1.086801
    20  C    5.625166   6.306427   3.778564   3.476670   2.561744
    21  H    4.875753   5.758489   2.782824   2.710277   2.563805
    22  N    5.285949   6.092409   3.107612   2.713252   2.506504
    23  C    6.138853   6.926957   4.045613   2.136932   1.521639
    24  H    7.113546   7.812127   5.418976   3.518753   2.497605
    25  O    6.427676   7.067390   4.803778   3.971652   2.931717
    26  H    6.981548   7.719927   4.862163   2.482197   2.137230
    27  Cu   4.187193   4.786323   2.238634   4.690294   4.270672
    28  Cl   5.456400   5.943154   3.801130   5.653505   5.634091
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.480141   0.000000
    18  H    3.771106   3.425246   0.000000
    19  H    4.065587   3.814976   1.770366   0.000000
    20  C    1.218943   3.232063   2.831917   2.869586   0.000000
    21  H    3.116490   1.619677   2.524051   3.619056   2.891843
    22  N    2.623359   1.009415   2.835795   3.439522   2.399734
    23  C    2.384646   2.052197   2.172851   2.167181   1.518059
    24  H    2.994446   4.546044   2.752835   2.054954   1.903262
    25  O    2.170921   4.406066   3.117640   2.785565   1.302047
    26  H    2.871879   2.230551   3.054013   2.441535   2.081502
    27  Cu   2.070893   2.547023   4.460358   5.053423   2.807538
    28  Cl   4.234242   2.904565   6.009221   6.471548   4.783976
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012475   0.000000
    23  C    2.055964   1.469976   0.000000
    24  H    4.173578   3.848914   2.494144   0.000000
    25  O    3.995922   3.611629   2.448138   0.959748   0.000000
    26  H    2.890063   2.071862   1.089162   2.826526   2.843952
    27  Cu   2.517964   2.023971   2.920162   4.698014   4.060507
    28  Cl   3.683146   3.182822   4.370096   6.570226   6.062336
                   26         27         28
    26  H    0.000000
    27  Cu   3.306505   0.000000
    28  Cl   4.378786   2.275904   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.53D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.969682   -1.412035    0.660271
      2          6           0        2.618995   -0.800711   -0.567669
      3          6           0        3.726394    0.161555   -0.139480
      4          1           0        3.316608    0.992816    0.423942
      5          1           0        4.225608    0.547100   -1.022040
      6          1           0        4.467532   -0.346040    0.468370
      7          7           0        1.579208   -0.105078   -1.343305
      8          1           0        3.046529   -1.600796   -1.166075
      9          1           0        1.181737   -0.735119   -2.026900
     10          1           0        1.992432    0.656204   -1.862320
     11          8           0        2.613799   -2.369445    1.286033
     12          1           0        3.423378   -2.640752    0.847063
     13          8           0        0.908126   -1.024028    1.095477
     14          1           0       -4.136493    0.612961    1.942219
     15          6           0       -3.912924   -0.195119    1.254771
     16          8           0       -1.239961   -0.829054   -1.109646
     17          1           0       -1.736233    1.743735    1.180738
     18          1           0       -3.594140   -1.060272    1.827295
     19          1           0       -4.839507   -0.430580    0.737917
     20          6           0       -2.395160   -0.783450   -0.723307
     21          1           0       -1.451454    0.273462    1.797627
     22          7           0       -1.622892    0.771755    0.933094
     23          6           0       -2.838821    0.265523    0.280349
     24          1           0       -4.130299   -1.558735   -0.826413
     25          8           0       -3.257613   -1.622557   -1.220699
     26          1           0       -3.240122    1.076782   -0.325532
     27         29           0        0.023030    0.552804   -0.224255
     28         17           0        0.818149    2.653956    0.140003
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7387928      0.3584979      0.2947534
 Leave Link  202 at Thu Jul  1 12:49:56 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.8444391985 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2164
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.75%
 GePol: Cavity surface area                          =    288.942 Ang**2
 GePol: Cavity volume                                =    303.621 Ang**3
 Leave Link  301 at Thu Jul  1 12:49:56 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.83D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.90D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 12:49:56 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 12:49:56 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999406    0.034013    0.004775   -0.002743 Ang=   3.95 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999336   -0.035033   -0.005636    0.008231 Ang=  -4.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.38D-01
 Max alpha theta= 11.370 degrees.
 Max  beta theta= 11.387 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Thu Jul  1 12:49:58 2021, MaxMem=  4294967296 cpu:        13.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14048688.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2164.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.22D-15 for   1115    881.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2157.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.35D-12 for   1796   1742.
 E= -2747.58852780666    
 DIIS: error= 5.42D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58852780666     IErMin= 1 ErrMin= 5.42D-03
 ErrMax= 5.42D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 2.24D-02
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.42D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.626 Goal=   None    Shift=    0.000
 Gap=   229.135 Goal=   None    Shift=    0.000
 GapD=  101.626 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.28D-03 MaxDP=3.36D-01              OVMax= 5.59D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.48D-03    CP:  1.02D+00
 E= -2747.58929967997     Delta-E=       -0.000771873317 Rises=F Damp=F
 DIIS: error= 3.54D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58929967997     IErMin= 2 ErrMin= 3.54D-04
 ErrMax= 3.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-04 BMatP= 2.24D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03
 Coeff-Com:  0.263D-01 0.974D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.262D-01 0.974D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.83D-04 MaxDP=2.46D-02 DE=-7.72D-04 OVMax= 3.65D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.69D-04    CP:  1.02D+00  1.04D+00
 E= -2747.58929594412     Delta-E=        0.000003735856 Rises=F Damp=F
 DIIS: error= 3.90D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58929967997     IErMin= 2 ErrMin= 3.54D-04
 ErrMax= 3.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-04 BMatP= 4.36D-04
 IDIUse=3 WtCom= 3.36D-01 WtEn= 6.64D-01
 Coeff-Com: -0.351D-02 0.526D+00 0.478D+00
 Coeff-En:   0.000D+00 0.511D+00 0.489D+00
 Coeff:     -0.118D-02 0.516D+00 0.485D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.20D-04 MaxDP=2.23D-02 DE= 3.74D-06 OVMax= 2.06D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.30D-05    CP:  1.02D+00  1.07D+00  3.22D-01
 E= -2747.58938100440     Delta-E=       -0.000085060283 Rises=F Damp=F
 DIIS: error= 7.82D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58938100440     IErMin= 4 ErrMin= 7.82D-05
 ErrMax= 7.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.36D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-02 0.204D+00 0.223D+00 0.576D+00
 Coeff:     -0.222D-02 0.204D+00 0.223D+00 0.576D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.75D-05 MaxDP=6.42D-03 DE=-8.51D-05 OVMax= 2.41D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.81D-05    CP:  1.02D+00  1.06D+00  4.82D-01  5.59D-01
 E= -2747.58938223915     Delta-E=       -0.000001234755 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58938223915     IErMin= 5 ErrMin= 3.09D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-03-0.261D-01-0.270D-02 0.284D+00 0.745D+00
 Coeff:     -0.208D-03-0.261D-01-0.270D-02 0.284D+00 0.745D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=2.58D-03 DE=-1.23D-06 OVMax= 1.12D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.20D-06    CP:  1.02D+00  1.07D+00  4.28D-01  7.94D-01  7.46D-01
 E= -2747.58938249342     Delta-E=       -0.000000254260 Rises=F Damp=F
 DIIS: error= 7.51D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58938249342     IErMin= 6 ErrMin= 7.51D-06
 ErrMax= 7.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.707D-04-0.301D-01-0.193D-01 0.949D-01 0.375D+00 0.579D+00
 Coeff:      0.707D-04-0.301D-01-0.193D-01 0.949D-01 0.375D+00 0.579D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.83D-06 MaxDP=9.06D-04 DE=-2.54D-07 OVMax= 8.02D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.38D-06    CP:  1.02D+00  1.07D+00  4.40D-01  7.58D-01  8.71D-01
                    CP:  9.44D-01
 E= -2747.58938256386     Delta-E=       -0.000000070445 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58938256386     IErMin= 7 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 2.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-04-0.577D-02-0.477D-02-0.150D-02 0.315D-01 0.155D+00
 Coeff-Com:  0.825D+00
 Coeff:      0.398D-04-0.577D-02-0.477D-02-0.150D-02 0.315D-01 0.155D+00
 Coeff:      0.825D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.37D-06 MaxDP=5.23D-04 DE=-7.04D-08 OVMax= 9.18D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.02D+00  1.07D+00  4.38D-01  7.46D-01  9.12D-01
                    CP:  1.25D+00  1.72D+00
 E= -2747.58938261359     Delta-E=       -0.000000049732 Rises=F Damp=F
 DIIS: error= 4.98D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58938261359     IErMin= 8 ErrMin= 4.98D-06
 ErrMax= 4.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 3.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-04 0.166D-01 0.104D-01-0.597D-01-0.221D+00-0.284D+00
 Coeff-Com:  0.335D+00 0.120D+01
 Coeff:     -0.305D-04 0.166D-01 0.104D-01-0.597D-01-0.221D+00-0.284D+00
 Coeff:      0.335D+00 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.50D-06 MaxDP=1.18D-03 DE=-4.97D-08 OVMax= 1.70D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.02D+00  1.07D+00  4.37D-01  7.11D-01  9.98D-01
                    CP:  1.71D+00  3.00D+00  2.72D+00
 E= -2747.58938269143     Delta-E=       -0.000000077837 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58938269143     IErMin= 9 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-04 0.271D-02 0.287D-02 0.198D-01 0.195D-01-0.866D-01
 Coeff-Com: -0.116D+01-0.307D+00 0.251D+01
 Coeff:     -0.424D-04 0.271D-02 0.287D-02 0.198D-01 0.195D-01-0.866D-01
 Coeff:     -0.116D+01-0.307D+00 0.251D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=2.69D-03 DE=-7.78D-08 OVMax= 4.07D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.02D+00  1.07D+00  4.29D-01  6.45D-01  1.13D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58938281376     Delta-E=       -0.000000122335 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58938281376     IErMin=10 ErrMin= 1.93D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-09 BMatP= 1.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-06-0.810D-02-0.462D-02 0.397D-01 0.132D+00 0.121D+00
 Coeff-Com: -0.614D+00-0.848D+00 0.958D+00 0.122D+01
 Coeff:      0.410D-06-0.810D-02-0.462D-02 0.397D-01 0.132D+00 0.121D+00
 Coeff:     -0.614D+00-0.848D+00 0.958D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=1.98D-03 DE=-1.22D-07 OVMax= 2.97D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.50D-06    CP:  1.02D+00  1.07D+00  4.24D-01  5.93D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
 E= -2747.58938284966     Delta-E=       -0.000000035891 Rises=F Damp=F
 DIIS: error= 5.34D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58938284966     IErMin=11 ErrMin= 5.34D-07
 ErrMax= 5.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 5.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.925D-05-0.377D-02-0.246D-02 0.100D-01 0.478D-01 0.582D-01
 Coeff-Com:  0.293D-01-0.262D+00-0.156D+00 0.430D+00 0.849D+00
 Coeff:      0.925D-05-0.377D-02-0.246D-02 0.100D-01 0.478D-01 0.582D-01
 Coeff:      0.293D-01-0.262D+00-0.156D+00 0.430D+00 0.849D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=4.47D-04 DE=-3.59D-08 OVMax= 6.74D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.67D-07    CP:  1.02D+00  1.07D+00  4.23D-01  5.82D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.26D+00
 E= -2747.58938285177     Delta-E=       -0.000000002110 Rises=F Damp=F
 DIIS: error= 3.05D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58938285177     IErMin=12 ErrMin= 3.05D-07
 ErrMax= 3.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 9.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-05 0.453D-03 0.216D-03-0.400D-02-0.978D-02-0.896D-02
 Coeff-Com:  0.950D-01 0.708D-01-0.163D+00-0.971D-01 0.169D+00 0.947D+00
 Coeff:      0.171D-05 0.453D-03 0.216D-03-0.400D-02-0.978D-02-0.896D-02
 Coeff:      0.950D-01 0.708D-01-0.163D+00-0.971D-01 0.169D+00 0.947D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.34D-07 MaxDP=9.00D-05 DE=-2.11D-09 OVMax= 1.30D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  1.02D+00  1.07D+00  4.22D-01  5.81D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.32D+00  1.42D+00
 E= -2747.58938285207     Delta-E=       -0.000000000302 Rises=F Damp=F
 DIIS: error= 2.73D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58938285207     IErMin=13 ErrMin= 2.73D-07
 ErrMax= 2.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-05 0.128D-02 0.824D-03-0.442D-02-0.176D-01-0.202D-01
 Coeff-Com:  0.298D-01 0.105D+00-0.215D-01-0.166D+00-0.169D+00 0.409D+00
 Coeff-Com:  0.854D+00
 Coeff:     -0.198D-05 0.128D-02 0.824D-03-0.442D-02-0.176D-01-0.202D-01
 Coeff:      0.298D-01 0.105D+00-0.215D-01-0.166D+00-0.169D+00 0.409D+00
 Coeff:      0.854D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=3.13D-05 DE=-3.02D-10 OVMax= 8.33D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.51D-08    CP:  1.02D+00  1.07D+00  4.22D-01  5.80D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.34D+00  1.64D+00  1.59D+00
 E= -2747.58938285221     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58938285221     IErMin=14 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-06-0.118D-03-0.492D-04 0.130D-02 0.293D-02 0.245D-02
 Coeff-Com: -0.364D-01-0.218D-01 0.644D-01 0.262D-01-0.750D-01-0.341D+00
 Coeff-Com:  0.688D-01 0.131D+01
 Coeff:     -0.737D-06-0.118D-03-0.492D-04 0.130D-02 0.293D-02 0.245D-02
 Coeff:     -0.364D-01-0.218D-01 0.644D-01 0.262D-01-0.750D-01-0.341D+00
 Coeff:      0.688D-01 0.131D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=2.21D-05 DE=-1.46D-10 OVMax= 1.08D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.77D-08    CP:  1.02D+00  1.07D+00  4.22D-01  5.80D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.35D+00  1.81D+00  2.04D+00  1.89D+00
 E= -2747.58938285243     Delta-E=       -0.000000000215 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58938285243     IErMin=15 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 6.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-05-0.139D-02-0.887D-03 0.521D-02 0.198D-01 0.219D-01
 Coeff-Com: -0.513D-01-0.121D+00 0.594D-01 0.187D+00 0.135D+00-0.628D+00
 Coeff-Com: -0.833D+00 0.809D+00 0.140D+01
 Coeff:      0.152D-05-0.139D-02-0.887D-03 0.521D-02 0.198D-01 0.219D-01
 Coeff:     -0.513D-01-0.121D+00 0.594D-01 0.187D+00 0.135D+00-0.628D+00
 Coeff:     -0.833D+00 0.809D+00 0.140D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=3.63D-05 DE=-2.15D-10 OVMax= 1.80D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.68D-08    CP:  1.02D+00  1.07D+00  4.22D-01  5.80D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.36D+00  1.96D+00  2.66D+00  3.00D+00  2.73D+00
 E= -2747.58938285256     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58938285256     IErMin=16 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 4.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-06 0.159D-03 0.827D-04-0.117D-02-0.302D-02-0.289D-02
 Coeff-Com:  0.282D-01 0.221D-01-0.479D-01-0.305D-01 0.444D-01 0.271D+00
 Coeff-Com:  0.159D-01-0.945D+00-0.124D+00 0.177D+01
 Coeff:      0.413D-06 0.159D-03 0.827D-04-0.117D-02-0.302D-02-0.289D-02
 Coeff:      0.282D-01 0.221D-01-0.479D-01-0.305D-01 0.444D-01 0.271D+00
 Coeff:      0.159D-01-0.945D+00-0.124D+00 0.177D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.80D-07 MaxDP=4.60D-05 DE=-1.32D-10 OVMax= 1.79D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.02D+00  1.07D+00  4.21D-01  5.81D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.37D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00
 E= -2747.58938285262     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 4.86D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58938285262     IErMin=17 ErrMin= 4.86D-08
 ErrMax= 4.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-06 0.438D-03 0.275D-03-0.165D-02-0.641D-02-0.675D-02
 Coeff-Com:  0.173D-01 0.386D-01-0.216D-01-0.587D-01-0.361D-01 0.208D+00
 Coeff-Com:  0.257D+00-0.308D+00-0.431D+00 0.110D+00 0.124D+01
 Coeff:     -0.444D-06 0.438D-03 0.275D-03-0.165D-02-0.641D-02-0.675D-02
 Coeff:      0.173D-01 0.386D-01-0.216D-01-0.587D-01-0.361D-01 0.208D+00
 Coeff:      0.257D+00-0.308D+00-0.431D+00 0.110D+00 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.36D-05 DE=-6.09D-11 OVMax= 6.51D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.02D+00  1.07D+00  4.21D-01  5.81D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.37D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.44D+00
 E= -2747.58938285266     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58938285266     IErMin=18 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-13 BMatP= 3.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-06 0.258D-04 0.193D-04 0.242D-04-0.289D-03-0.228D-03
 Coeff-Com: -0.313D-02 0.878D-03 0.619D-02-0.210D-02-0.129D-01-0.245D-01
 Coeff-Com:  0.318D-01 0.138D+00-0.304D-01-0.329D+00 0.149D+00 0.108D+01
 Coeff:     -0.134D-06 0.258D-04 0.193D-04 0.242D-04-0.289D-03-0.228D-03
 Coeff:     -0.313D-02 0.878D-03 0.619D-02-0.210D-02-0.129D-01-0.245D-01
 Coeff:      0.318D-01 0.138D+00-0.304D-01-0.329D+00 0.149D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=3.23D-06 DE=-4.18D-11 OVMax= 1.62D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.02D+00  1.07D+00  4.21D-01  5.82D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.37D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.54D+00  1.24D+00
 E= -2747.58938285264     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58938285266     IErMin=19 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 7.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-06-0.138D-03-0.848D-04 0.551D-03 0.205D-02 0.214D-02
 Coeff-Com: -0.678D-02-0.126D-01 0.932D-02 0.188D-01 0.816D-02-0.756D-01
 Coeff-Com: -0.736D-01 0.143D+00 0.131D+00-0.138D+00-0.362D+00 0.323D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.110D-06-0.138D-03-0.848D-04 0.551D-03 0.205D-02 0.214D-02
 Coeff:     -0.678D-02-0.126D-01 0.932D-02 0.188D-01 0.816D-02-0.756D-01
 Coeff:     -0.736D-01 0.143D+00 0.131D+00-0.138D+00-0.362D+00 0.323D+00
 Coeff:      0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.63D-06 DE= 2.18D-11 OVMax= 8.08D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.23D-09    CP:  1.02D+00  1.07D+00  4.21D-01  5.82D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.37D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.57D+00  1.33D+00  1.53D+00
 E= -2747.58938285272     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 9.64D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58938285272     IErMin=20 ErrMin= 9.64D-09
 ErrMax= 9.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 3.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-07-0.190D-04-0.124D-04 0.318D-04 0.280D-03 0.200D-03
 Coeff-Com:  0.342D-03-0.136D-02-0.968D-03 0.227D-02 0.456D-02 0.244D-03
 Coeff-Com: -0.162D-01-0.277D-01 0.206D-01 0.855D-01-0.776D-01-0.288D+00
 Coeff-Com:  0.110D+00 0.119D+01
 Coeff:      0.447D-07-0.190D-04-0.124D-04 0.318D-04 0.280D-03 0.200D-03
 Coeff:      0.342D-03-0.136D-02-0.968D-03 0.227D-02 0.456D-02 0.244D-03
 Coeff:     -0.162D-01-0.277D-01 0.206D-01 0.855D-01-0.776D-01-0.288D+00
 Coeff:      0.110D+00 0.119D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.49D-06 DE=-7.46D-11 OVMax= 4.57D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58938285262     Delta-E=        0.000000000098 Rises=F Damp=F
 DIIS: error= 7.77D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58938285272     IErMin=20 ErrMin= 7.77D-09
 ErrMax= 7.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-14 BMatP= 1.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-04 0.256D-04-0.178D-03-0.633D-03-0.676D-03 0.228D-02
 Coeff-Com:  0.402D-02-0.327D-02-0.589D-02-0.214D-02 0.258D-01 0.222D-01
 Coeff-Com: -0.535D-01-0.412D-01 0.620D-01 0.112D+00-0.161D+00-0.345D+00
 Coeff-Com:  0.219D+00 0.117D+01
 Coeff:      0.420D-04 0.256D-04-0.178D-03-0.633D-03-0.676D-03 0.228D-02
 Coeff:      0.402D-02-0.327D-02-0.589D-02-0.214D-02 0.258D-01 0.222D-01
 Coeff:     -0.535D-01-0.412D-01 0.620D-01 0.112D+00-0.161D+00-0.345D+00
 Coeff:      0.219D+00 0.117D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.22D-06 DE= 9.82D-11 OVMax= 3.31D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00
 E= -2747.58938285262     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 6.08D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58938285272     IErMin=20 ErrMin= 6.08D-09
 ErrMax= 6.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-14 BMatP= 5.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.81D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.07D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.37D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.40D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.43D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.279D-04-0.150D-03 0.274D-03 0.525D-03-0.104D-04-0.102D-02
 Coeff-Com:  0.153D-02 0.109D-02-0.665D-02-0.989D-03 0.574D-01-0.129D-01
 Coeff-Com: -0.286D+00-0.836D-01 0.133D+01
 Coeff:     -0.279D-04-0.150D-03 0.274D-03 0.525D-03-0.104D-04-0.102D-02
 Coeff:      0.153D-02 0.109D-02-0.665D-02-0.989D-03 0.574D-01-0.129D-01
 Coeff:     -0.286D+00-0.836D-01 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.52D-09 MaxDP=5.27D-07 DE= 9.09D-13 OVMax= 2.51D-07

 Error on total polarization charges =  0.01403
 SCF Done:  E(UBHandHLYP) =  -2747.58938285     A.U. after   22 cycles
            NFock= 22  Conv=0.45D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739187337844D+03 PE=-9.658996270240D+03 EE= 2.596375110345D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  1 12:53:16 2021, MaxMem=  4294967296 cpu:      3159.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13162471D+03


 **** Warning!!: The largest beta MO coefficient is  0.13170492D+03

 Leave Link  801 at Thu Jul  1 12:53:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 12:53:19 2021, MaxMem=  4294967296 cpu:        29.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 12:53:19 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 12:58:47 2021, MaxMem=  4294967296 cpu:      4680.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.62D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D+01 6.38D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-01 1.83D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-03 6.44D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-05 6.08D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-07 3.58D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-09 4.42D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-11 3.29D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.20D-13 2.50D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.88D-15 2.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 13:23:03 2021, MaxMem=  4294967296 cpu:     20381.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Thu Jul  1 13:23:22 2021, MaxMem=  4294967296 cpu:       261.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 13:23:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 13:27:33 2021, MaxMem=  4294967296 cpu:      3510.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.52844204D+00-2.56550306D+00-8.73659214D-01
 Polarizability= 1.76912528D+02 2.14137877D+00 1.54011314D+02
                -7.01310182D+00 3.47087887D+00 1.35063283D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000173781    0.000208426   -0.000043171
      2        6           0.000161274    0.000786528   -0.000262882
      3        6           0.000060789   -0.000105755   -0.000071805
      4        1           0.000051969    0.000110416    0.000023330
      5        1          -0.000209693   -0.000072739   -0.000153782
      6        1           0.000125581   -0.000258866   -0.000118629
      7        7           0.000711810    0.000093340   -0.000459781
      8        1          -0.000432425    0.000116295    0.000411428
      9        1          -0.000403940   -0.000383593   -0.000496314
     10        1           0.000240889   -0.000112983    0.000007736
     11        8          -0.000199516    0.000070412    0.000143190
     12        1           0.000367128    0.000015409    0.000099459
     13        8          -0.001170174    0.000223484   -0.000588193
     14        1          -0.000100884   -0.000069341   -0.000028804
     15        6           0.000334436   -0.000242664   -0.000314159
     16        8           0.000546835   -0.000464154   -0.001077653
     17        1           0.000367707    0.000281114    0.000292529
     18        1          -0.000273833    0.000458423   -0.000269171
     19        1          -0.000224900    0.000680481    0.000754803
     20        6          -0.000936086   -0.000035949    0.000671293
     21        1          -0.000239749    0.000004043   -0.000380415
     22        7           0.001254701   -0.001064581   -0.000155865
     23        6           0.000329303   -0.000618425    0.000480155
     24        1           0.000266216   -0.000934507   -0.000353215
     25        8           0.000244906    0.000676227   -0.000098827
     26        1          -0.000450465    0.000153223   -0.000696066
     27       29          -0.000490795    0.001397137    0.002480192
     28       17          -0.000104863   -0.000911401    0.000204619
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002480192 RMS     0.000544607
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 13:27:33 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003556729 RMS     0.000711632
 Search for a local minimum.
 Step number   5 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .71163D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00105   0.00115   0.00221   0.00303   0.00311
     Eigenvalues ---    0.00473   0.00867   0.01305   0.01351   0.02140
     Eigenvalues ---    0.02922   0.03359   0.03675   0.03939   0.04031
     Eigenvalues ---    0.04523   0.04622   0.04764   0.04787   0.04819
     Eigenvalues ---    0.04952   0.05225   0.05443   0.05569   0.05745
     Eigenvalues ---    0.05821   0.06283   0.07323   0.08138   0.08502
     Eigenvalues ---    0.09296   0.09765   0.10111   0.11598   0.13064
     Eigenvalues ---    0.13183   0.13321   0.14030   0.14231   0.14845
     Eigenvalues ---    0.15861   0.16032   0.16826   0.17217   0.17761
     Eigenvalues ---    0.19165   0.20343   0.20823   0.24555   0.25125
     Eigenvalues ---    0.25623   0.28330   0.30233   0.30855   0.33576
     Eigenvalues ---    0.34537   0.35745   0.36120   0.36307   0.36345
     Eigenvalues ---    0.36421   0.36522   0.36675   0.36967   0.37042
     Eigenvalues ---    0.41468   0.46955   0.47457   0.47873   0.47982
     Eigenvalues ---    0.49398   0.53163   0.55753   0.55949   0.76572
     Eigenvalues ---    0.87258   0.90711   1.34885
 Eigenvalue     1 is  -1.05D-03 should be greater than     0.000000 Eigenvector:
                          D42       D44       D39       D41       D43
   1                   -0.34162  -0.33406  -0.33062  -0.32306  -0.31332
                          D40       D56       D57       D58       D55
   1                   -0.30232   0.23029   0.22081   0.21205   0.16619
 RFO step:  Lambda=-1.48499080D-03 EMin=-1.04665824D-03
 Quintic linear search produced a step of -0.30506.
 Iteration  1 RMS(Cart)=  0.24359433 RMS(Int)=  0.03397482
 Iteration  2 RMS(Cart)=  0.08887566 RMS(Int)=  0.00365121
 Iteration  3 RMS(Cart)=  0.00593284 RMS(Int)=  0.00011368
 Iteration  4 RMS(Cart)=  0.00001516 RMS(Int)=  0.00011244
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011244
 ITry= 1 IFail=0 DXMaxC= 1.85D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86788  -0.00011  -0.00018  -0.00230  -0.00248   2.86540
    R2        2.48058   0.00000  -0.00042  -0.00426  -0.00468   2.47590
    R3        2.28872  -0.00132   0.00023   0.00287   0.00310   2.29182
    R4        2.88803  -0.00008   0.00009   0.00129   0.00138   2.88941
    R5        2.78161   0.00139   0.00051   0.00013   0.00064   2.78224
    R6        2.05365  -0.00014  -0.00001  -0.00101  -0.00102   2.05262
    R7        2.04960   0.00000  -0.00001   0.00036   0.00035   2.04995
    R8        2.04996   0.00023  -0.00005   0.00042   0.00037   2.05033
    R9        2.04965  -0.00030  -0.00003  -0.00076  -0.00079   2.04886
   R10        1.91062   0.00024   0.00008   0.00026   0.00033   1.91096
   R11        1.90823   0.00000   0.00005   0.00026   0.00031   1.90854
   R12        3.82956   0.00134   0.00037   0.00391   0.00428   3.83384
   R13        1.81426  -0.00037   0.00002   0.00008   0.00010   1.81435
   R14        2.04890  -0.00002   0.00005   0.00009   0.00014   2.04905
   R15        2.05094   0.00051   0.00032  -0.00167  -0.00135   2.04959
   R16        2.05376  -0.00063  -0.00044  -0.00807  -0.00851   2.04525
   R17        2.87548   0.00036   0.00059   0.00875   0.00934   2.88482
   R18        2.30347  -0.00015  -0.00002  -0.00152  -0.00154   2.30193
   R19        1.90752   0.00007  -0.00008  -0.00076  -0.00084   1.90668
   R20        2.86872   0.00059  -0.00052  -0.00068  -0.00120   2.86752
   R21        2.46051   0.00055   0.00039   0.00603   0.00642   2.46693
   R22        1.91330  -0.00014  -0.00010  -0.00048  -0.00057   1.91273
   R23        2.77785   0.00027  -0.00017  -0.00147  -0.00164   2.77621
   R24        3.82475   0.00004  -0.00029  -0.02048  -0.02077   3.80398
   R25        2.05822  -0.00025   0.00010  -0.00090  -0.00080   2.05741
   R26        1.81366  -0.00004   0.00007   0.00002   0.00009   1.81375
   R27        4.30084   0.00080   0.00002   0.01706   0.01708   4.31791
    A1        2.05961   0.00040   0.00101   0.00676   0.00777   2.06737
    A2        2.13733  -0.00006  -0.00066  -0.00480  -0.00547   2.13186
    A3        2.08570  -0.00034  -0.00034  -0.00187  -0.00220   2.08350
    A4        1.91448   0.00010   0.00062   0.00800   0.00860   1.92308
    A5        1.89072   0.00109  -0.00036  -0.00595  -0.00629   1.88443
    A6        1.89367  -0.00046  -0.00060  -0.00216  -0.00274   1.89093
    A7        1.94114  -0.00110  -0.00058  -0.00666  -0.00723   1.93391
    A8        1.91003   0.00007   0.00032  -0.00397  -0.00363   1.90640
    A9        1.91312   0.00031   0.00059   0.01087   0.01145   1.92457
   A10        1.93301  -0.00009  -0.00011   0.00096   0.00084   1.93385
   A11        1.90635   0.00001  -0.00011  -0.00287  -0.00298   1.90337
   A12        1.93637   0.00007   0.00034   0.00287   0.00321   1.93958
   A13        1.90087   0.00010  -0.00013   0.00023   0.00011   1.90097
   A14        1.90257   0.00001   0.00020  -0.00024  -0.00005   1.90252
   A15        1.88370  -0.00010  -0.00021  -0.00103  -0.00123   1.88246
   A16        1.91716  -0.00039   0.00018   0.00765   0.00788   1.92504
   A17        1.91564  -0.00064  -0.00040   0.00205   0.00156   1.91720
   A18        1.98765   0.00236  -0.00186  -0.01520  -0.01709   1.97056
   A19        1.85788  -0.00001  -0.00035  -0.00405  -0.00440   1.85347
   A20        1.84811  -0.00033   0.00178   0.01560   0.01745   1.86555
   A21        1.93191  -0.00112   0.00080  -0.00481  -0.00409   1.92782
   A22        1.98442  -0.00002   0.00060   0.00120   0.00180   1.98622
   A23        1.89675   0.00026   0.00079   0.00465   0.00529   1.90204
   A24        1.86210  -0.00031   0.00047   0.00617   0.00660   1.86870
   A25        1.90282  -0.00029   0.00005  -0.01106  -0.01112   1.89170
   A26        1.90561  -0.00042  -0.00120  -0.01544  -0.01650   1.88911
   A27        1.95174  -0.00056  -0.00171  -0.01369  -0.01540   1.93633
   A28        1.94214   0.00131   0.00169   0.02990   0.03164   1.97378
   A29        2.10874   0.00149   0.00156   0.01775   0.01928   2.12802
   A30        2.07437  -0.00072  -0.00038  -0.00709  -0.00749   2.06688
   A31        2.09936  -0.00079  -0.00116  -0.01110  -0.01228   2.08708
   A32        1.85816   0.00015   0.00032   0.00044   0.00085   1.85901
   A33        1.92588  -0.00080  -0.00016  -0.00572  -0.00634   1.91954
   A34        1.91321   0.00041   0.00403   0.01792   0.02165   1.93486
   A35        1.92809   0.00007   0.00012  -0.00541  -0.00513   1.92296
   A36        1.87269  -0.00112  -0.00741  -0.03544  -0.04265   1.83004
   A37        1.96221   0.00123   0.00278   0.02628   0.02888   1.99109
   A38        2.00479  -0.00017  -0.00236  -0.01320  -0.01545   1.98934
   A39        1.98645  -0.00205  -0.00184  -0.03441  -0.03617   1.95027
   A40        1.89825   0.00118   0.00241   0.01504   0.01757   1.91582
   A41        1.86482   0.00206   0.00151   0.02327   0.02426   1.88908
   A42        1.82822  -0.00104   0.00003   0.00779   0.00769   1.83590
   A43        1.87054   0.00010   0.00054   0.00588   0.00636   1.87691
   A44        1.98505   0.00021   0.00106   0.02992   0.03098   2.01603
   A45        1.69090   0.00050   0.00203   0.00583   0.00786   1.69875
   A46        1.66365   0.00102   0.00516   0.02487   0.03004   1.69368
   A47        3.35454   0.00152   0.00719   0.03070   0.03789   3.39243
   A48        3.20613  -0.00356   0.01987  -0.00293   0.01694   3.22307
    D1       -1.34252  -0.00008   0.00094   0.03260   0.03354  -1.30899
    D2        2.81888   0.00052   0.00150   0.03959   0.04111   2.85998
    D3        0.74316  -0.00021   0.00133   0.03118   0.03252   0.77568
    D4        1.76315  -0.00017   0.00109   0.03563   0.03671   1.79987
    D5       -0.35863   0.00043   0.00165   0.04262   0.04428  -0.31435
    D6       -2.43435  -0.00030   0.00149   0.03421   0.03569  -2.39866
    D7       -0.08320  -0.00011   0.00047  -0.01270  -0.01223  -0.09542
    D8        3.09322  -0.00003   0.00033  -0.01556  -0.01524   3.07798
    D9       -1.10855  -0.00037  -0.00081  -0.00702  -0.00782  -1.11637
   D10        3.08114  -0.00044  -0.00051  -0.00607  -0.00658   3.07457
   D11        1.00677  -0.00037  -0.00040  -0.00474  -0.00513   1.00164
   D12        0.98270   0.00037  -0.00122  -0.01344  -0.01467   0.96803
   D13       -1.11079   0.00029  -0.00092  -0.01249  -0.01343  -1.12422
   D14        3.09802   0.00037  -0.00081  -0.01117  -0.01198   3.08604
   D15        3.09901   0.00009  -0.00064  -0.00679  -0.00743   3.09158
   D16        1.00552   0.00002  -0.00035  -0.00585  -0.00619   0.99933
   D17       -1.06885   0.00009  -0.00023  -0.00452  -0.00474  -1.07359
   D18       -1.59441  -0.00051   0.00525  -0.00145   0.00383  -1.59058
   D19        2.65177   0.00011   0.00581  -0.00220   0.00364   2.65541
   D20        0.47491   0.00034   0.00643   0.01386   0.02029   0.49520
   D21        2.58347  -0.00066   0.00507  -0.00340   0.00167   2.58514
   D22        0.54647  -0.00005   0.00563  -0.00415   0.00148   0.54794
   D23       -1.63039   0.00019   0.00626   0.01191   0.01812  -1.61227
   D24        0.46897  -0.00024   0.00466  -0.00135   0.00332   0.47229
   D25       -1.56803   0.00037   0.00521  -0.00210   0.00313  -1.56490
   D26        2.53829   0.00060   0.00584   0.01396   0.01978   2.55807
   D27        1.63326  -0.00050  -0.00008   0.02640   0.02640   1.65966
   D28       -2.54154   0.00019   0.00025   0.03756   0.03779  -2.50375
   D29       -0.53487  -0.00055   0.00122   0.03901   0.04018  -0.49469
   D30        3.11302   0.00036  -0.00072   0.00159   0.00111   3.11413
   D31        0.95543  -0.00060   0.00070   0.00968   0.01017   0.96560
   D32       -1.12837  -0.00024  -0.00049   0.01371   0.01329  -1.11508
   D33        1.01521   0.00058  -0.00066   0.01178   0.01124   1.02645
   D34       -1.14238  -0.00039   0.00075   0.01987   0.02030  -1.12208
   D35        3.05700  -0.00003  -0.00043   0.02390   0.02342   3.08042
   D36       -1.12106   0.00058   0.00090   0.01997   0.02112  -1.09994
   D37        3.00453  -0.00039   0.00231   0.02806   0.03018   3.03471
   D38        0.92073  -0.00003   0.00113   0.03209   0.03330   0.95403
   D39       -2.54638   0.00040   0.01763   0.33322   0.35091  -2.19547
   D40       -0.32540  -0.00076   0.01470   0.29691   0.31142  -0.01398
   D41        1.65554  -0.00025   0.01597   0.31674   0.33276   1.98831
   D42        0.63645   0.00103   0.01706   0.34604   0.36322   0.99966
   D43        2.85743  -0.00013   0.01413   0.30974   0.32372  -3.10204
   D44       -1.44482   0.00038   0.01540   0.32956   0.34507  -1.09975
   D45        3.07879   0.00112   0.00673   0.14279   0.14945  -3.05495
   D46       -0.10323   0.00055   0.00733   0.13081   0.13821   0.03498
   D47       -1.47125  -0.00005  -0.01183  -0.12493  -0.13685  -1.60810
   D48        2.58017   0.00003  -0.00861  -0.10108  -0.10954   2.47063
   D49        0.62821   0.00023  -0.00958  -0.12317  -0.13276   0.49546
   D50        0.57877  -0.00031  -0.01146  -0.13121  -0.14275   0.43602
   D51       -1.65300  -0.00023  -0.00824  -0.10736  -0.11544  -1.76844
   D52        2.67823  -0.00003  -0.00921  -0.12945  -0.13866   2.53957
   D53        2.67018  -0.00086  -0.01895  -0.16245  -0.18156   2.48862
   D54        0.43841  -0.00079  -0.01573  -0.13861  -0.15425   0.28417
   D55       -1.51354  -0.00058  -0.01670  -0.16070  -0.17747  -1.69101
   D56        0.19482  -0.00083  -0.02355  -0.24612  -0.27005  -0.07524
   D57       -1.81622  -0.00061  -0.02193  -0.23665  -0.25859  -2.07480
   D58        2.34369  -0.00070  -0.01877  -0.22221  -0.24059   2.10310
         Item               Value     Threshold  Converged?
 Maximum Force            0.003557     0.000450     NO 
 RMS     Force            0.000712     0.000300     NO 
 Maximum Displacement     1.853153     0.001800     NO 
 RMS     Displacement     0.310758     0.001200     NO 
 Predicted change in Energy=-2.257493D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 13:27:38 2021, MaxMem=  4294967296 cpu:        66.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.133766    1.522403   -0.128035
      2          6           0       -2.751594    0.429745   -0.978660
      3          6           0       -3.794437   -0.342369   -0.169845
      4          1           0       -3.330501   -0.858461    0.663926
      5          1           0       -4.272308   -1.073116   -0.813931
      6          1           0       -4.564145    0.320434    0.209303
      7          7           0       -1.670294   -0.463746   -1.426019
      8          1           0       -3.234152    0.894034   -1.833882
      9          1           0       -1.304070   -0.152995   -2.315912
     10          1           0       -2.034983   -1.392820   -1.580416
     11          8           0       -2.839162    2.599879    0.112934
     12          1           0       -3.676834    2.627388   -0.355433
     13          8           0       -1.028357    1.413789    0.358900
     14          1           0        3.837068    0.932468    1.808176
     15          6           0        3.693768    1.050561    0.739886
     16          8           0        1.302794    0.026190   -1.642303
     17          1           0        1.568377   -0.700049    1.783758
     18          1           0        3.263140    2.027257    0.547602
     19          1           0        4.673935    1.016476    0.282199
     20          6           0        2.448677    0.007741   -1.229449
     21          1           0        1.303961    0.843785    1.371763
     22          7           0        1.498726   -0.075114    0.994692
     23          6           0        2.766623   -0.060088    0.252740
     24          1           0        4.303871   -0.101755   -1.730318
     25          8           0        3.422176   -0.012794   -2.098969
     26          1           0        3.243385   -1.028015    0.398218
     27         29           0       -0.107763   -0.521153   -0.133285
     28         17           0       -0.756975   -2.379767    1.026468
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516303   0.000000
     3  C    2.497389   1.529008   0.000000
     4  H    2.779908   2.166263   1.084786   0.000000
     5  H    3.432278   2.144364   1.084988   1.765542   0.000000
     6  H    2.732264   2.169919   1.084210   1.765885   1.753327
     7  N    2.417510   1.472299   2.470767   2.698139   2.741616
     8  H    2.124997   1.086200   2.147471   3.052797   2.446987
     9  H    2.877875   2.055032   3.292932   3.671994   3.451523
    10  H    3.258480   2.048752   2.487737   2.645936   2.386489
    11  O    1.310192   2.430787   3.106338   3.536258   4.050170
    12  H    1.911481   2.464572   2.977874   3.648312   3.776048
    13  O    1.212779   2.393106   3.318864   3.249004   4.252463
    14  H    6.304586   7.171447   7.986091   7.476014   8.755558
    15  C    5.910675   6.699366   7.670794   7.279457   8.389441
    16  O    4.042476   4.128116   5.318434   5.250593   5.742512
    17  H    4.722299   5.250670   5.718765   5.027736   6.403184
    18  H    5.462414   6.407694   7.479255   7.198403   8.261299
    19  H    6.838790   7.554635   8.588605   8.229952   9.252198
    20  C    4.950363   5.223390   6.342066   6.142806   6.820010
    21  H    3.811546   4.705682   5.456847   4.987676   6.288604
    22  N    4.124024   4.713196   5.426338   4.903516   6.129596
    23  C    5.163630   5.675121   6.580711   6.162904   7.191005
    24  H    6.829961   7.115270   8.250792   8.036706   8.679525
    25  O    6.091790   6.290180   7.477275   7.344889   7.872782
    26  H    5.974557   6.321442   7.093923   6.581438   7.612948
    27  Cu   2.877644   2.934060   3.691187   3.336969   4.255746
    28  Cl   4.295971   3.986528   3.848159   3.011453   4.177556
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415200   0.000000
     8  H    2.504497   2.110822   0.000000
     9  H    4.150776   1.011235   2.248075   0.000000
    10  H    3.540479   1.009958   2.594600   1.616278   0.000000
    11  O    2.860196   3.622213   2.618400   3.979211   4.410871
    12  H    2.535407   3.837638   2.320840   4.147773   4.512020
    13  O    3.703998   2.668924   3.153407   3.112146   3.556866
    14  H    8.573877   6.537620   7.954132   6.679643   7.167322
    15  C    8.307089   5.979752   7.392216   5.980370   6.646240
    16  O    6.159221   3.020939   4.623174   2.698443   3.627420
    17  H    6.413121   4.565906   6.220346   5.035625   4.978133
    18  H    8.018360   5.868479   7.012166   5.814862   6.655486
    19  H    9.264552   6.734858   8.187224   6.622264   7.367742
    20  C    7.165714   4.150525   5.783199   3.910159   4.710409
    21  H    6.004988   4.287589   5.556362   4.625402   4.986613
    22  N    6.126312   4.006689   5.598233   4.338413   4.566686
    23  C    7.340766   4.761029   6.424456   4.814264   5.309619
    24  H    9.087468   5.992853   7.604216   5.638665   6.470733
    25  O    8.319885   5.156498   6.723043   4.733299   5.652783
    26  H    7.925373   5.271668   7.115829   5.367635   5.648827
    27  Cu   4.548073   2.028783   3.830025   2.516058   2.562843
    28  Cl   4.738500   3.243452   5.003577   4.053311   3.066466
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960114   0.000000
    13  O    2.178606   2.999587   0.000000
    14  H    7.087041   8.000793   5.099454   0.000000
    15  C    6.743340   7.616553   4.751373   1.084308   0.000000
    16  O    5.182715   5.763589   3.371129   4.376036   3.527168
    17  H    5.753919   6.569643   3.638895   2.795116   2.944757
    18  H    6.144504   7.024163   4.339228   1.765503   1.084596
    19  H    7.680003   8.528596   5.716632   1.742415   1.082297
    20  C    6.040067   6.719251   4.073032   3.465533   2.552647
    21  H    4.672685   5.565318   2.605859   2.571955   2.480565
    22  N    5.172074   5.992726   3.001201   2.672981   2.479976
    23  C    6.206431   7.007891   4.072524   2.133167   1.526582
    24  H    7.856165   8.545769   5.924049   3.715974   2.793200
    25  O    7.136031   7.772157   5.280483   4.041217   3.043613
    26  H    7.088045   7.862531   4.920542   2.486752   2.154080
    27  Cu   4.154756   4.764548   2.198576   4.630765   4.205277
    28  Cl   5.474205   5.958760   3.861394   5.717273   5.626579
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.512243   0.000000
    18  H    3.555687   3.440713   0.000000
    19  H    4.006116   3.853003   1.755694   0.000000
    20  C    1.218128   3.217967   2.810642   2.873047   0.000000
    21  H    3.122989   1.619592   2.432742   3.545942   2.962372
    22  N    2.646203   1.008971   2.780830   3.432371   2.419932
    23  C    2.396127   2.046792   2.165752   2.190365   1.517424
    24  H    3.005092   4.493286   3.287056   2.331869   1.924735
    25  O    2.168373   4.357116   3.345361   2.880322   1.305445
    26  H    3.006820   2.198394   3.058985   2.497975   2.086540
    27  Cu   2.136912   2.552745   4.280303   5.039997   2.831376
    28  Cl   4.141693   2.966851   5.984355   6.448503   4.589723
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012172   0.000000
    23  C    2.051482   1.469109   0.000000
    24  H    4.417739   3.910911   2.509460   0.000000
    25  O    4.155303   3.643388   2.441827   0.959793   0.000000
    26  H    2.865797   2.075485   1.088737   2.552108   2.701588
    27  Cu   2.474104   2.012980   2.936612   4.710512   4.072200
    28  Cl   3.841611   3.224999   4.288975   6.196884   5.730290
                   26         27         28
    26  H    0.000000
    27  Cu   3.430685   0.000000
    28  Cl   4.269053   2.284940   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.81D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.138951   -1.425328    0.415764
      2          6           0        2.677172   -0.607482   -0.742088
      3          6           0        3.711409    0.400624   -0.240152
      4          1           0        3.253703    1.121245    0.429155
      5          1           0        4.133342    0.927851   -1.089389
      6          1           0        4.522841   -0.097351    0.278605
      7          7           0        1.541894    0.080907   -1.378430
      8          1           0        3.150393   -1.284192   -1.447749
      9          1           0        1.159582   -0.487206   -2.122528
     10          1           0        1.858773    0.936456   -1.811604
     11          8           0        2.900110   -2.362132    0.925313
     12          1           0        3.721518   -2.496906    0.446833
     13          8           0        1.047221   -1.216475    0.900880
     14          1           0       -3.782079   -0.495946    2.371639
     15          6           0       -3.670528   -0.914845    1.377756
     16          8           0       -1.411765   -0.549007   -1.306469
     17          1           0       -1.591508    1.133137    1.771507
     18          1           0       -3.203182   -1.890408    1.456568
     19          1           0       -4.666437   -1.047863    0.975463
     20          6           0       -2.542392   -0.449258   -0.864240
     21          1           0       -1.272108   -0.454133    1.811952
     22          7           0       -1.521001    0.308376    1.194601
     23          6           0       -2.811765    0.036180    0.547979
     24          1           0       -4.416806   -0.551730   -1.289300
     25          8           0       -3.545236   -0.714799   -1.656691
     26          1           0       -3.326390    0.988215    0.429077
     27         29           0        0.023880    0.460026   -0.086974
     28         17           0        0.628228    2.596062    0.454379
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7623023      0.3393318      0.2967614
 Leave Link  202 at Thu Jul  1 13:27:38 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.6849782646 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2162
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     133
 GePol: Fraction of low-weight points (<1% of avg)   =       6.15%
 GePol: Cavity surface area                          =    291.553 Ang**2
 GePol: Cavity volume                                =    304.311 Ang**3
 Leave Link  301 at Thu Jul  1 13:27:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.96D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.24D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 13:27:40 2021, MaxMem=  4294967296 cpu:        28.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 13:27:40 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993801   -0.108559   -0.018263   -0.015552 Ang= -12.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04764954050    
 Leave Link  401 at Thu Jul  1 13:28:10 2021, MaxMem=  4294967296 cpu:       407.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14022732.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for    129.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.12D-15 for   1709    620.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    341.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.15D-11 for   1672   1631.
 E= -2747.35522877151    
 DIIS: error= 5.20D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.35522877151     IErMin= 1 ErrMin= 5.20D-02
 ErrMax= 5.20D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D+00 BMatP= 2.84D+00
 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.12D-01 MaxDP=1.52D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.41D-02    CP:  1.93D+00
 E= -2745.92513910013     Delta-E=        1.430089671381 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.56D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.35522877151     IErMin= 1 ErrMin= 5.20D-02
 ErrMax= 5.56D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D+01 BMatP= 2.84D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D+00 0.162D+00
 Coeff:      0.838D+00 0.162D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.458 Goal=   None    Shift=    0.000
 RMSDP=1.70D-01 MaxDP=2.23D+01 DE= 1.43D+00 OVMax= 4.02D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.11D-02    CP:  8.70D-01  1.17D-02
 E= -2747.43827966505     Delta-E=       -1.513140564920 Rises=F Damp=F
 DIIS: error= 2.11D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.43827966505     IErMin= 3 ErrMin= 2.11D-02
 ErrMax= 2.11D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D+00 BMatP= 2.84D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.720D-01 0.207D+00 0.721D+00
 Coeff:      0.720D-01 0.207D+00 0.721D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.48D-02 MaxDP=1.40D+00 DE=-1.51D+00 OVMax= 8.61D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.83D-03    CP:  8.43D-01  1.35D-01  5.18D-01
 E= -2747.58172154997     Delta-E=       -0.143441884919 Rises=F Damp=F
 DIIS: error= 2.98D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58172154997     IErMin= 4 ErrMin= 2.98D-03
 ErrMax= 2.98D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-02 BMatP= 1.42D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02 0.164D-01 0.132D+00 0.854D+00
 Coeff:     -0.260D-02 0.164D-01 0.132D+00 0.854D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=2.01D-03 MaxDP=2.58D-01 DE=-1.43D-01 OVMax= 2.27D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.29D-03    CP:  8.27D-01  1.25D-01  5.53D-01  1.01D+00
 E= -2747.58556084318     Delta-E=       -0.003839293214 Rises=F Damp=F
 DIIS: error= 1.55D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58556084318     IErMin= 5 ErrMin= 1.55D-03
 ErrMax= 1.55D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.48D-03 BMatP= 3.06D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-02-0.719D-02 0.312D-01 0.371D+00 0.608D+00
 Coeff:     -0.280D-02-0.719D-02 0.312D-01 0.371D+00 0.608D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.96D-04 MaxDP=1.10D-01 DE=-3.84D-03 OVMax= 1.46D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.79D-04    CP:  8.31D-01  1.25D-01  5.35D-01  1.02D+00  9.07D-01
 E= -2747.58744217139     Delta-E=       -0.001881328202 Rises=F Damp=F
 DIIS: error= 6.21D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58744217139     IErMin= 6 ErrMin= 6.21D-04
 ErrMax= 6.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-03 BMatP= 9.48D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-02-0.441D-02 0.165D-01 0.538D-01 0.227D+00 0.709D+00
 Coeff:     -0.121D-02-0.441D-02 0.165D-01 0.538D-01 0.227D+00 0.709D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.46D-04 MaxDP=5.94D-02 DE=-1.88D-03 OVMax= 6.70D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.61D-04    CP:  8.29D-01  1.19D-01  5.48D-01  9.97D-01  9.00D-01
                    CP:  9.81D-01
 E= -2747.58777987870     Delta-E=       -0.000337707312 Rises=F Damp=F
 DIIS: error= 2.72D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58777987870     IErMin= 7 ErrMin= 2.72D-04
 ErrMax= 2.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.15D-04 BMatP= 1.65D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-04-0.378D-03 0.403D-02-0.858D-01-0.828D-01 0.243D+00
 Coeff-Com:  0.922D+00
 Coeff:      0.659D-04-0.378D-03 0.403D-02-0.858D-01-0.828D-01 0.243D+00
 Coeff:      0.922D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.02D-04 MaxDP=5.84D-02 DE=-3.38D-04 OVMax= 8.30D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.44D-04    CP:  8.27D-01  1.15D-01  5.60D-01  9.80D-01  9.11D-01
                    CP:  9.16D-01  1.63D+00
 E= -2747.58792296334     Delta-E=       -0.000143084645 Rises=F Damp=F
 DIIS: error= 1.24D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58792296334     IErMin= 8 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-05 BMatP= 3.15D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-03 0.338D-03-0.158D-02-0.185D-01-0.432D-01-0.838D-01
 Coeff-Com:  0.193D+00 0.953D+00
 Coeff:      0.152D-03 0.338D-03-0.158D-02-0.185D-01-0.432D-01-0.838D-01
 Coeff:      0.193D+00 0.953D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.04D-04 MaxDP=3.41D-02 DE=-1.43D-04 OVMax= 4.88D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.70D-05    CP:  8.25D-01  1.14D-01  5.64D-01  9.80D-01  9.17D-01
                    CP:  8.63D-01  1.82D+00  1.43D+00
 E= -2747.58796791014     Delta-E=       -0.000044946803 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58796791014     IErMin= 9 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-05 BMatP= 3.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-04 0.221D-03-0.734D-03 0.644D-02-0.167D-02-0.770D-01
 Coeff-Com: -0.843D-01 0.353D+00 0.803D+00
 Coeff:      0.830D-04 0.221D-03-0.734D-03 0.644D-02-0.167D-02-0.770D-01
 Coeff:     -0.843D-01 0.353D+00 0.803D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=2.31D-02 DE=-4.49D-05 OVMax= 2.38D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.58D-05    CP:  8.24D-01  1.14D-01  5.67D-01  9.79D-01  9.14D-01
                    CP:  8.01D-01  1.92D+00  1.74D+00  1.69D+00
 E= -2747.58799285604     Delta-E=       -0.000024945894 Rises=F Damp=F
 DIIS: error= 9.85D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58799285604     IErMin=10 ErrMin= 9.85D-05
 ErrMax= 9.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-05 BMatP= 1.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-04-0.138D-03 0.124D-02 0.602D-02 0.185D-01 0.360D-01
 Coeff-Com: -0.868D-01-0.450D+00-0.281D-01 0.150D+01
 Coeff:     -0.604D-04-0.138D-03 0.124D-02 0.602D-02 0.185D-01 0.360D-01
 Coeff:     -0.868D-01-0.450D+00-0.281D-01 0.150D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.83D-04 MaxDP=3.33D-02 DE=-2.49D-05 OVMax= 3.96D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.81D-05    CP:  8.23D-01  1.13D-01  5.71D-01  9.76D-01  9.08D-01
                    CP:  6.98D-01  2.06D+00  2.24D+00  2.82D+00  2.81D+00
 E= -2747.58802811914     Delta-E=       -0.000035263100 Rises=F Damp=F
 DIIS: error= 8.07D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58802811914     IErMin=11 ErrMin= 8.07D-05
 ErrMax= 8.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.19D-06 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.903D-04-0.192D-03 0.202D-03-0.352D-02 0.259D-02 0.639D-01
 Coeff-Com:  0.645D-01-0.261D+00-0.615D+00-0.151D-01 0.176D+01
 Coeff:     -0.903D-04-0.192D-03 0.202D-03-0.352D-02 0.259D-02 0.639D-01
 Coeff:      0.645D-01-0.261D+00-0.615D+00-0.151D-01 0.176D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.22D-04 MaxDP=3.62D-02 DE=-3.53D-05 OVMax= 5.70D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.22D-04    CP:  8.22D-01  1.13D-01  5.75D-01  9.76D-01  9.03D-01
                    CP:  5.95D-01  2.17D+00  2.78D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00
 E= -2747.58806497699     Delta-E=       -0.000036857847 Rises=F Damp=F
 DIIS: error= 5.39D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58806497699     IErMin=12 ErrMin= 5.39D-05
 ErrMax= 5.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-06 BMatP= 7.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04 0.105D-03-0.179D-02-0.687D-02-0.191D-01-0.127D-01
 Coeff-Com:  0.126D+00 0.390D+00-0.165D+00-0.160D+01 0.500D+00 0.179D+01
 Coeff:      0.115D-04 0.105D-03-0.179D-02-0.687D-02-0.191D-01-0.127D-01
 Coeff:      0.126D+00 0.390D+00-0.165D+00-0.160D+01 0.500D+00 0.179D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.57D-04 MaxDP=3.66D-02 DE=-3.69D-05 OVMax= 7.95D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.19D-05    CP:  8.20D-01  1.13D-01  5.80D-01  9.77D-01  8.99D-01
                    CP:  4.84D-01  2.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.40D+00
 E= -2747.58809115690     Delta-E=       -0.000026179919 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58809115690     IErMin=13 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.71D-07 BMatP= 3.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-04 0.672D-04-0.587D-03-0.556D-03-0.464D-02-0.190D-01
 Coeff-Com:  0.176D-01 0.143D+00 0.111D+00-0.376D+00-0.303D+00 0.440D+00
 Coeff-Com:  0.992D+00
 Coeff:      0.209D-04 0.672D-04-0.587D-03-0.556D-03-0.464D-02-0.190D-01
 Coeff:      0.176D-01 0.143D+00 0.111D+00-0.376D+00-0.303D+00 0.440D+00
 Coeff:      0.992D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.42D-05 MaxDP=5.68D-03 DE=-2.62D-05 OVMax= 2.21D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  8.20D-01  1.13D-01  5.80D-01  9.78D-01  9.04D-01
                    CP:  4.77D-01  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.70D+00  1.40D+00
 E= -2747.58809320758     Delta-E=       -0.000002050679 Rises=F Damp=F
 DIIS: error= 4.89D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58809320758     IErMin=14 ErrMin= 4.89D-06
 ErrMax= 4.89D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-07 BMatP= 5.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-06-0.524D-06 0.249D-03 0.115D-02 0.278D-02-0.896D-03
 Coeff-Com: -0.187D-01-0.514D-01 0.530D-01 0.234D+00-0.166D+00-0.253D+00
 Coeff-Com:  0.237D+00 0.962D+00
 Coeff:      0.679D-06-0.524D-06 0.249D-03 0.115D-02 0.278D-02-0.896D-03
 Coeff:     -0.187D-01-0.514D-01 0.530D-01 0.234D+00-0.166D+00-0.253D+00
 Coeff:      0.237D+00 0.962D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=3.20D-03 DE=-2.05D-06 OVMax= 5.88D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.19D-06    CP:  8.19D-01  1.13D-01  5.81D-01  9.79D-01  9.09D-01
                    CP:  4.82D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.74D+00  1.51D+00  1.79D+00
 E= -2747.58809338473     Delta-E=       -0.000000177151 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58809338473     IErMin=15 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.24D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-05-0.104D-04 0.202D-03 0.467D-03 0.174D-02 0.296D-02
 Coeff-Com: -0.106D-01-0.446D-01-0.449D-03 0.156D+00-0.778D-02-0.178D+00
 Coeff-Com: -0.906D-01 0.388D+00 0.783D+00
 Coeff:     -0.114D-05-0.104D-04 0.202D-03 0.467D-03 0.174D-02 0.296D-02
 Coeff:     -0.106D-01-0.446D-01-0.449D-03 0.156D+00-0.778D-02-0.178D+00
 Coeff:     -0.906D-01 0.388D+00 0.783D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.78D-06 MaxDP=1.03D-03 DE=-1.77D-07 OVMax= 1.63D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  8.19D-01  1.13D-01  5.81D-01  9.79D-01  9.11D-01
                    CP:  4.86D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.53D+00  2.08D+00  1.20D+00
 E= -2747.58809341193     Delta-E=       -0.000000027194 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58809341193     IErMin=16 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.33D-09 BMatP= 3.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-06-0.294D-05 0.367D-04-0.254D-04 0.178D-03 0.111D-02
 Coeff-Com: -0.127D-02-0.808D-02-0.649D-02 0.226D-01 0.153D-01-0.262D-01
 Coeff-Com: -0.506D-01 0.151D-02 0.253D+00 0.799D+00
 Coeff:     -0.367D-06-0.294D-05 0.367D-04-0.254D-04 0.178D-03 0.111D-02
 Coeff:     -0.127D-02-0.808D-02-0.649D-02 0.226D-01 0.153D-01-0.262D-01
 Coeff:     -0.506D-01 0.151D-02 0.253D+00 0.799D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=1.25D-04 DE=-2.72D-08 OVMax= 6.79D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  8.19D-01  1.13D-01  5.81D-01  9.79D-01  9.11D-01
                    CP:  4.86D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.54D+00  2.11D+00  1.24D+00
                    CP:  1.05D+00
 E= -2747.58809342216     Delta-E=       -0.000000010236 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58809342216     IErMin=17 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.95D-09 BMatP= 9.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-07 0.224D-05-0.560D-04-0.156D-03-0.511D-03-0.569D-03
 Coeff-Com:  0.318D-02 0.124D-01-0.177D-02-0.444D-01 0.627D-02 0.504D-01
 Coeff-Com:  0.157D-01-0.129D+00-0.191D+00 0.264D+00 0.102D+01
 Coeff:      0.502D-07 0.224D-05-0.560D-04-0.156D-03-0.511D-03-0.569D-03
 Coeff:      0.318D-02 0.124D-01-0.177D-02-0.444D-01 0.627D-02 0.504D-01
 Coeff:      0.157D-01-0.129D+00-0.191D+00 0.264D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.53D-07 MaxDP=8.02D-05 DE=-1.02D-08 OVMax= 9.14D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.13D-07    CP:  8.19D-01  1.13D-01  5.81D-01  9.79D-01  9.11D-01
                    CP:  4.86D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.55D+00  2.12D+00  1.27D+00
                    CP:  1.14D+00  1.62D+00
 E= -2747.58809343340     Delta-E=       -0.000000011238 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58809343340     IErMin=18 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-09 BMatP= 5.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-06 0.118D-05-0.243D-04 0.617D-04-0.518D-04-0.696D-03
 Coeff-Com:  0.780D-03 0.479D-02 0.397D-02-0.135D-01-0.871D-02 0.165D-01
 Coeff-Com:  0.296D-01-0.244D-02-0.204D+00-0.606D+00 0.108D+00 0.167D+01
 Coeff:      0.161D-06 0.118D-05-0.243D-04 0.617D-04-0.518D-04-0.696D-03
 Coeff:      0.780D-03 0.479D-02 0.397D-02-0.135D-01-0.871D-02 0.165D-01
 Coeff:      0.296D-01-0.244D-02-0.204D+00-0.606D+00 0.108D+00 0.167D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=1.32D-04 DE=-1.12D-08 OVMax= 1.70D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.00D-07    CP:  8.19D-01  1.13D-01  5.81D-01  9.79D-01  9.11D-01
                    CP:  4.85D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.55D+00  2.14D+00  1.32D+00
                    CP:  1.30D+00  2.52D+00  2.19D+00
 E= -2747.58809344936     Delta-E=       -0.000000015953 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58809344936     IErMin=19 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-09 BMatP= 3.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-06-0.167D-05 0.391D-04 0.714D-04 0.297D-03 0.360D-03
 Coeff-Com: -0.207D-02-0.827D-02-0.307D-03 0.279D-01-0.342D-03-0.331D-01
 Coeff-Com: -0.165D-01 0.876D-01 0.183D+00-0.566D-01-0.840D+00-0.419D+00
 Coeff-Com:  0.208D+01
 Coeff:     -0.432D-06-0.167D-05 0.391D-04 0.714D-04 0.297D-03 0.360D-03
 Coeff:     -0.207D-02-0.827D-02-0.307D-03 0.279D-01-0.342D-03-0.331D-01
 Coeff:     -0.165D-01 0.876D-01 0.183D+00-0.566D-01-0.840D+00-0.419D+00
 Coeff:      0.208D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=2.00D-04 DE=-1.60D-08 OVMax= 2.35D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.98D-07    CP:  8.19D-01  1.13D-01  5.81D-01  9.79D-01  9.11D-01
                    CP:  4.85D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.76D+00  1.55D+00  2.13D+00  1.31D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  2.51D+00
 E= -2747.58809346327     Delta-E=       -0.000000013916 Rises=F Damp=F
 DIIS: error= 6.16D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58809346327     IErMin=20 ErrMin= 6.16D-07
 ErrMax= 6.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-10 BMatP= 2.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-06-0.630D-06 0.227D-04-0.340D-04 0.747D-04 0.447D-03
 Coeff-Com: -0.835D-03-0.463D-02-0.231D-02 0.134D-01 0.429D-02-0.163D-01
 Coeff-Com: -0.170D-01 0.291D-01 0.164D+00 0.283D+00-0.401D+00-0.102D+01
 Coeff-Com:  0.899D+00 0.107D+01
 Coeff:      0.272D-06-0.630D-06 0.227D-04-0.340D-04 0.747D-04 0.447D-03
 Coeff:     -0.835D-03-0.463D-02-0.231D-02 0.134D-01 0.429D-02-0.163D-01
 Coeff:     -0.170D-01 0.291D-01 0.164D+00 0.283D+00-0.401D+00-0.102D+01
 Coeff:      0.899D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.83D-04 DE=-1.39D-08 OVMax= 1.45D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58809346745     Delta-E=       -0.000000004177 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58809346745     IErMin=20 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-10 BMatP= 8.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-07-0.939D-05-0.175D-04-0.629D-04-0.228D-04 0.536D-03
 Coeff-Com:  0.192D-02-0.553D-04-0.643D-02 0.180D-03 0.742D-02 0.262D-02
 Coeff-Com: -0.234D-01-0.293D-01 0.836D-01 0.214D+00-0.869D-01-0.553D+00
 Coeff-Com:  0.260D+00 0.113D+01
 Coeff:     -0.196D-07-0.939D-05-0.175D-04-0.629D-04-0.228D-04 0.536D-03
 Coeff:      0.192D-02-0.553D-04-0.643D-02 0.180D-03 0.742D-02 0.262D-02
 Coeff:     -0.234D-01-0.293D-01 0.836D-01 0.214D+00-0.869D-01-0.553D+00
 Coeff:      0.260D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.54D-07 MaxDP=6.34D-05 DE=-4.18D-09 OVMax= 6.56D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.91D-07    CP:  1.00D+00
 E= -2747.58809346826     Delta-E=       -0.000000000814 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58809346826     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.95D-11 BMatP= 2.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.508D-05 0.594D-05-0.150D-04-0.720D-04 0.231D-03 0.101D-02
 Coeff-Com:  0.408D-03-0.305D-02-0.767D-03 0.394D-02 0.333D-02-0.983D-02
 Coeff-Com: -0.413D-01-0.475D-01 0.144D+00 0.225D+00-0.352D+00-0.214D+00
 Coeff-Com:  0.281D+00 0.101D+01
 Coeff:     -0.508D-05 0.594D-05-0.150D-04-0.720D-04 0.231D-03 0.101D-02
 Coeff:      0.408D-03-0.305D-02-0.767D-03 0.394D-02 0.333D-02-0.983D-02
 Coeff:     -0.413D-01-0.475D-01 0.144D+00 0.225D+00-0.352D+00-0.214D+00
 Coeff:      0.281D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.54D-07 MaxDP=4.35D-05 DE=-8.14D-10 OVMax= 2.10D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.12D-07    CP:  1.00D+00  1.23D+00
 E= -2747.58809346834     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 8.85D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58809346834     IErMin=20 ErrMin= 8.85D-08
 ErrMax= 8.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-11 BMatP= 5.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-05 0.140D-05-0.170D-04-0.432D-04-0.746D-04 0.280D-04
 Coeff-Com:  0.274D-03 0.233D-04-0.337D-03 0.872D-04 0.273D-02-0.948D-03
 Coeff-Com: -0.268D-01-0.287D-01 0.544D-01 0.860D-01-0.886D-01-0.256D+00
 Coeff-Com:  0.880D-01 0.117D+01
 Coeff:      0.168D-05 0.140D-05-0.170D-04-0.432D-04-0.746D-04 0.280D-04
 Coeff:      0.274D-03 0.233D-04-0.337D-03 0.872D-04 0.273D-02-0.948D-03
 Coeff:     -0.268D-01-0.287D-01 0.544D-01 0.860D-01-0.886D-01-0.256D+00
 Coeff:      0.880D-01 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=2.24D-05 DE=-7.91D-11 OVMax= 7.69D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.28D-08    CP:  1.00D+00  1.28D+00  1.48D+00
 E= -2747.58809346841     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 6.44D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58809346841     IErMin=20 ErrMin= 6.44D-08
 ErrMax= 6.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.14D-12 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-06-0.296D-05-0.428D-04-0.488D-04-0.490D-04 0.147D-03
 Coeff-Com:  0.117D-03-0.286D-03-0.348D-03 0.139D-02 0.821D-02 0.110D-01
 Coeff-Com: -0.345D-01-0.548D-01 0.934D-01 0.551D-01-0.886D-01-0.302D+00
 Coeff-Com:  0.666D-01 0.125D+01
 Coeff:      0.106D-06-0.296D-05-0.428D-04-0.488D-04-0.490D-04 0.147D-03
 Coeff:      0.117D-03-0.286D-03-0.348D-03 0.139D-02 0.821D-02 0.110D-01
 Coeff:     -0.345D-01-0.548D-01 0.934D-01 0.551D-01-0.886D-01-0.302D+00
 Coeff:      0.666D-01 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.89D-08 MaxDP=5.54D-06 DE=-7.19D-11 OVMax= 3.65D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00  1.32D+00  1.45D+00  1.75D+00
 E= -2747.58809346846     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 4.92D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58809346846     IErMin=20 ErrMin= 4.92D-08
 ErrMax= 4.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.72D-12 BMatP= 6.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-05 0.102D-04 0.580D-04 0.255D-04-0.146D-03-0.381D-04
 Coeff-Com:  0.143D-03 0.141D-04-0.851D-03-0.109D-03 0.693D-02 0.910D-02
 Coeff-Com: -0.136D-01-0.253D-01 0.227D-01 0.717D-01-0.290D-01-0.308D+00
 Coeff-Com:  0.241D-01 0.124D+01
 Coeff:     -0.255D-05 0.102D-04 0.580D-04 0.255D-04-0.146D-03-0.381D-04
 Coeff:      0.143D-03 0.141D-04-0.851D-03-0.109D-03 0.693D-02 0.910D-02
 Coeff:     -0.136D-01-0.253D-01 0.227D-01 0.717D-01-0.290D-01-0.308D+00
 Coeff:      0.241D-01 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.57D-08 MaxDP=4.76D-06 DE=-4.55D-11 OVMax= 2.11D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  1.00D+00  1.29D+00  1.42D+00  2.01D+00  1.27D+00
 E= -2747.58809346836     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 3.88D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58809346846     IErMin=20 ErrMin= 3.88D-08
 ErrMax= 3.88D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-12 BMatP= 2.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-04 0.416D-04 0.280D-04-0.141D-03-0.449D-04 0.204D-03
 Coeff-Com:  0.163D-03-0.815D-03-0.393D-02-0.443D-02 0.175D-01 0.237D-01
 Coeff-Com: -0.468D-01-0.213D-01 0.517D-01 0.125D+00-0.763D-01-0.530D+00
 Coeff-Com:  0.189D+00 0.128D+01
 Coeff:      0.228D-04 0.416D-04 0.280D-04-0.141D-03-0.449D-04 0.204D-03
 Coeff:      0.163D-03-0.815D-03-0.393D-02-0.443D-02 0.175D-01 0.237D-01
 Coeff:     -0.468D-01-0.213D-01 0.517D-01 0.125D+00-0.763D-01-0.530D+00
 Coeff:      0.189D+00 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=2.79D-06 DE= 9.64D-11 OVMax= 2.13D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.82D-09    CP:  1.00D+00  1.26D+00  1.39D+00  2.24D+00  1.54D+00
                    CP:  1.73D+00
 E= -2747.58809346839     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 3.05D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58809346846     IErMin=20 ErrMin= 3.05D-08
 ErrMax= 3.05D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-12 BMatP= 1.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-04 0.748D-05 0.106D-03-0.433D-04-0.107D-03 0.109D-03
 Coeff-Com:  0.710D-03-0.822D-03-0.777D-02-0.397D-02 0.176D-01 0.109D-01
 Coeff-Com: -0.235D-01-0.471D-01 0.512D-01 0.226D+00-0.133D+00-0.928D+00
 Coeff-Com:  0.247D+00 0.159D+01
 Coeff:     -0.321D-04 0.748D-05 0.106D-03-0.433D-04-0.107D-03 0.109D-03
 Coeff:      0.710D-03-0.822D-03-0.777D-02-0.397D-02 0.176D-01 0.109D-01
 Coeff:     -0.235D-01-0.471D-01 0.512D-01 0.226D+00-0.133D+00-0.928D+00
 Coeff:      0.247D+00 0.159D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.42D-08 MaxDP=2.95D-06 DE=-2.82D-11 OVMax= 2.86D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  1.24D+00  1.37D+00  2.67D+00  2.00D+00
                    CP:  2.31D+00  2.17D+00
 E= -2747.58809346838     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58809346846     IErMin=20 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-04-0.549D-04 0.101D-03 0.407D-04-0.812D-04 0.156D-03
 Coeff-Com:  0.208D-02 0.340D-02-0.936D-02-0.158D-01 0.282D-01 0.137D-01
 Coeff-Com: -0.325D-01-0.806D-01 0.499D-01 0.368D+00-0.154D+00-0.945D+00
 Coeff-Com:  0.206D-01 0.175D+01
 Coeff:     -0.581D-04-0.549D-04 0.101D-03 0.407D-04-0.812D-04 0.156D-03
 Coeff:      0.208D-02 0.340D-02-0.936D-02-0.158D-01 0.282D-01 0.137D-01
 Coeff:     -0.325D-01-0.806D-01 0.499D-01 0.368D+00-0.154D+00-0.945D+00
 Coeff:      0.206D-01 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=3.06D-06 DE= 8.19D-12 OVMax= 3.01D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  9.42D-09    CP:  1.00D+00  1.22D+00  1.42D+00  3.00D+00  2.42D+00
                    CP:  2.78D+00  3.00D+00  2.20D+00
 E= -2747.58809346846     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 5.25D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58809346846     IErMin=20 ErrMin= 5.25D-09
 ErrMax= 5.25D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.09D-14 BMatP= 4.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-04-0.383D-05 0.770D-04 0.464D-04-0.209D-03-0.227D-03
 Coeff-Com:  0.129D-02 0.131D-02-0.351D-02-0.177D-02 0.594D-02 0.787D-02
 Coeff-Com: -0.241D-01-0.456D-01 0.111D+00 0.185D+00-0.313D+00-0.388D+00
 Coeff-Com:  0.495D+00 0.969D+00
 Coeff:     -0.352D-04-0.383D-05 0.770D-04 0.464D-04-0.209D-03-0.227D-03
 Coeff:      0.129D-02 0.131D-02-0.351D-02-0.177D-02 0.594D-02 0.787D-02
 Coeff:     -0.241D-01-0.456D-01 0.111D+00 0.185D+00-0.313D+00-0.388D+00
 Coeff:      0.495D+00 0.969D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=1.73D-06 DE=-7.64D-11 OVMax= 9.01D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.91D-09    CP:  1.00D+00  1.22D+00  1.46D+00  3.00D+00  2.52D+00
                    CP:  2.85D+00  3.00D+00  2.58D+00  1.75D+00
 E= -2747.58809346838     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 1.64D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58809346846     IErMin=20 ErrMin= 1.64D-09
 ErrMax= 1.64D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-14 BMatP= 9.09D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-04-0.655D-05-0.480D-04-0.555D-04 0.119D-03 0.936D-03
 Coeff-Com:  0.519D-03-0.205D-02-0.152D-02 0.272D-02 0.610D-02-0.579D-02
 Coeff-Com: -0.285D-01 0.113D-01 0.114D+00-0.698D-02-0.178D+00-0.553D-01
 Coeff-Com:  0.314D+00 0.828D+00
 Coeff:      0.119D-04-0.655D-05-0.480D-04-0.555D-04 0.119D-03 0.936D-03
 Coeff:      0.519D-03-0.205D-02-0.152D-02 0.272D-02 0.610D-02-0.579D-02
 Coeff:     -0.285D-01 0.113D-01 0.114D+00-0.698D-02-0.178D+00-0.553D-01
 Coeff:      0.314D+00 0.828D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.58D-09 MaxDP=9.54D-07 DE= 8.19D-11 OVMax= 2.12D-07

 Error on total polarization charges =  0.01402
 SCF Done:  E(UBHandHLYP) =  -2747.58809347     A.U. after   30 cycles
            NFock= 30  Conv=0.56D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739159841637D+03 PE=-9.648590890919D+03 EE= 2.591157977548D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul  1 13:34:32 2021, MaxMem=  4294967296 cpu:      5327.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12935102D+03


 **** Warning!!: The largest beta MO coefficient is  0.12674780D+03

 Leave Link  801 at Thu Jul  1 13:34:32 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 13:34:34 2021, MaxMem=  4294967296 cpu:        27.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 13:34:35 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 13:40:12 2021, MaxMem=  4294967296 cpu:      4686.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 6.61D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-01 1.79D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-03 8.18D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-05 5.43D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 3.70D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-09 4.43D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-11 3.15D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.24D-13 2.48D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.52D-15 4.89D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-15 4.74D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.77D-15 3.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 14:05:28 2021, MaxMem=  4294967296 cpu:     21213.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu Jul  1 14:05:44 2021, MaxMem=  4294967296 cpu:       231.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 14:05:45 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 14:10:02 2021, MaxMem=  4294967296 cpu:      3605.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-9.81722496D-01-2.62450988D+00-8.22125068D-01
 Polarizability= 1.78326922D+02 5.88571002D-01 1.49063049D+02
                -5.64162954D+00 1.89746645D+00 1.39936724D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000461024    0.000271044   -0.000139549
      2        6          -0.000254786   -0.000284623    0.000549181
      3        6           0.000097549    0.000010536    0.000090414
      4        1          -0.000081718    0.000351332   -0.000083688
      5        1           0.000047249    0.000055055    0.000041807
      6        1          -0.000106363    0.000116805    0.000053010
      7        7           0.001293407   -0.000365694   -0.000112695
      8        1           0.000237703   -0.000261744   -0.000848683
      9        1          -0.000142368    0.000357238   -0.000308924
     10        1          -0.000078295   -0.000110068    0.000123707
     11        8           0.000190040    0.000025427   -0.000307810
     12        1           0.000146642   -0.000052138    0.000289709
     13        8          -0.000077645   -0.000031264   -0.000125722
     14        1          -0.000223836    0.000373956    0.000172439
     15        6           0.000061228   -0.000468646    0.000144908
     16        8          -0.000547174    0.000256166    0.003257750
     17        1          -0.000448404   -0.000226903    0.000261614
     18        1          -0.000616050    0.000806900    0.000120384
     19        1           0.000916899   -0.001272749   -0.002169264
     20        6          -0.001905847   -0.002924353   -0.000614106
     21        1           0.000088610   -0.000167446    0.000409019
     22        7          -0.000944837    0.000246857   -0.001308170
     23        6           0.002859813   -0.001655492   -0.000183639
     24        1          -0.001058212    0.001303666    0.002390253
     25        8           0.000913991    0.001530819   -0.001656150
     26        1           0.000398188    0.000943301    0.000552234
     27       29          -0.000792058    0.001691796   -0.000410811
     28       17           0.000487301   -0.000519779   -0.000187218
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003257750 RMS     0.000916203
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 14:10:02 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006940872 RMS     0.001544707
 Search for a local minimum.
 Step number   6 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15447D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.29D-03 DEPred=-2.26D-03 R=-5.71D-01
 Trust test=-5.71D-01 RLast= 1.07D+00 DXMaxT set to 2.52D-01
 ITU= -1  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.72158.
 Iteration  1 RMS(Cart)=  0.21590243 RMS(Int)=  0.01613895
 Iteration  2 RMS(Cart)=  0.03142787 RMS(Int)=  0.00045170
 Iteration  3 RMS(Cart)=  0.00070838 RMS(Int)=  0.00002353
 Iteration  4 RMS(Cart)=  0.00000057 RMS(Int)=  0.00002352
 ITry= 1 IFail=0 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86540  -0.00008   0.00179   0.00000   0.00179   2.86719
    R2        2.47590  -0.00021   0.00338   0.00000   0.00338   2.47928
    R3        2.29182  -0.00012  -0.00224   0.00000  -0.00224   2.28958
    R4        2.88941  -0.00020  -0.00099   0.00000  -0.00099   2.88841
    R5        2.78224   0.00017  -0.00046   0.00000  -0.00046   2.78178
    R6        2.05262   0.00045   0.00074   0.00000   0.00074   2.05336
    R7        2.04995  -0.00027  -0.00025   0.00000  -0.00025   2.04970
    R8        2.05033  -0.00008  -0.00027   0.00000  -0.00027   2.05006
    R9        2.04886   0.00016   0.00057   0.00000   0.00057   2.04943
   R10        1.91096   0.00033  -0.00024   0.00000  -0.00024   1.91072
   R11        1.90854   0.00011  -0.00023   0.00000  -0.00023   1.90832
   R12        3.83384  -0.00011  -0.00309   0.00000  -0.00309   3.83075
   R13        1.81435  -0.00027  -0.00007   0.00000  -0.00007   1.81428
   R14        2.04905   0.00011  -0.00010   0.00000  -0.00010   2.04894
   R15        2.04959   0.00095   0.00097   0.00000   0.00097   2.05056
   R16        2.04525   0.00178   0.00614   0.00000   0.00614   2.05139
   R17        2.88482  -0.00088  -0.00674   0.00000  -0.00674   2.87808
   R18        2.30193  -0.00059   0.00111   0.00000   0.00111   2.30304
   R19        1.90668   0.00032   0.00061   0.00000   0.00061   1.90728
   R20        2.86752  -0.00276   0.00087   0.00000   0.00087   2.86838
   R21        2.46693  -0.00064  -0.00463   0.00000  -0.00463   2.46230
   R22        1.91273  -0.00002   0.00041   0.00000   0.00041   1.91314
   R23        2.77621  -0.00036   0.00118   0.00000   0.00118   2.77740
   R24        3.80398   0.00011   0.01499   0.00000   0.01499   3.81897
   R25        2.05741  -0.00059   0.00058   0.00000   0.00058   2.05799
   R26        1.81375  -0.00017  -0.00006   0.00000  -0.00006   1.81368
   R27        4.31791   0.00019  -0.01232   0.00000  -0.01232   4.30559
    A1        2.06737   0.00050  -0.00560   0.00000  -0.00560   2.06177
    A2        2.13186  -0.00033   0.00395   0.00000   0.00395   2.13580
    A3        2.08350  -0.00016   0.00159   0.00000   0.00159   2.08509
    A4        1.92308  -0.00030  -0.00621   0.00000  -0.00620   1.91688
    A5        1.88443  -0.00020   0.00454   0.00000   0.00453   1.88897
    A6        1.89093   0.00022   0.00198   0.00000   0.00197   1.89290
    A7        1.93391   0.00093   0.00521   0.00000   0.00521   1.93912
    A8        1.90640   0.00006   0.00262   0.00000   0.00262   1.90902
    A9        1.92457  -0.00072  -0.00826   0.00000  -0.00826   1.91631
   A10        1.93385  -0.00011  -0.00061   0.00000  -0.00061   1.93324
   A11        1.90337   0.00003   0.00215   0.00000   0.00215   1.90552
   A12        1.93958  -0.00004  -0.00231   0.00000  -0.00231   1.93726
   A13        1.90097   0.00011  -0.00008   0.00000  -0.00008   1.90090
   A14        1.90252  -0.00001   0.00003   0.00000   0.00003   1.90256
   A15        1.88246   0.00002   0.00089   0.00000   0.00089   1.88335
   A16        1.92504  -0.00149  -0.00568   0.00000  -0.00570   1.91934
   A17        1.91720   0.00021  -0.00112   0.00000  -0.00110   1.91610
   A18        1.97056   0.00189   0.01233   0.00000   0.01234   1.98290
   A19        1.85347   0.00031   0.00318   0.00000   0.00318   1.85665
   A20        1.86555  -0.00008  -0.01259   0.00000  -0.01260   1.85295
   A21        1.92782  -0.00097   0.00295   0.00000   0.00297   1.93079
   A22        1.98622   0.00008  -0.00130   0.00000  -0.00130   1.98492
   A23        1.90204  -0.00033  -0.00381   0.00000  -0.00378   1.89825
   A24        1.86870   0.00112  -0.00476   0.00000  -0.00475   1.86395
   A25        1.89170   0.00076   0.00802   0.00000   0.00805   1.89974
   A26        1.88911   0.00106   0.01191   0.00000   0.01188   1.90099
   A27        1.93633   0.00025   0.01111   0.00000   0.01111   1.94745
   A28        1.97378  -0.00279  -0.02283   0.00000  -0.02284   1.95094
   A29        2.12802  -0.00319  -0.01392   0.00000  -0.01391   2.11411
   A30        2.06688   0.00437   0.00540   0.00000   0.00541   2.07229
   A31        2.08708  -0.00111   0.00886   0.00000   0.00886   2.09594
   A32        1.85901  -0.00087  -0.00061   0.00000  -0.00063   1.85838
   A33        1.91954   0.00274   0.00457   0.00000   0.00467   1.92422
   A34        1.93486   0.00241  -0.01562   0.00000  -0.01556   1.91930
   A35        1.92296   0.00103   0.00370   0.00000   0.00367   1.92663
   A36        1.83004   0.00193   0.03078   0.00000   0.03073   1.86077
   A37        1.99109  -0.00694  -0.02084   0.00000  -0.02080   1.97029
   A38        1.98934   0.00055   0.01115   0.00000   0.01112   2.00047
   A39        1.95027   0.00466   0.02610   0.00000   0.02609   1.97636
   A40        1.91582  -0.00214  -0.01268   0.00000  -0.01270   1.90312
   A41        1.88908  -0.00630  -0.01751   0.00000  -0.01740   1.87168
   A42        1.83590   0.00197  -0.00555   0.00000  -0.00552   1.83038
   A43        1.87691   0.00111  -0.00459   0.00000  -0.00458   1.87233
   A44        2.01603  -0.00468  -0.02236   0.00000  -0.02236   1.99367
   A45        1.69875   0.00098  -0.00567   0.00000  -0.00567   1.69308
   A46        1.69368  -0.00019  -0.02167   0.00000  -0.02167   1.67201
   A47        3.39243   0.00078  -0.02734   0.00000  -0.02734   3.36509
   A48        3.22307  -0.00521  -0.01222   0.00000  -0.01222   3.21084
    D1       -1.30899   0.00023  -0.02420   0.00000  -0.02420  -1.33318
    D2        2.85998  -0.00060  -0.02966   0.00000  -0.02966   2.83032
    D3        0.77568   0.00026  -0.02346   0.00000  -0.02346   0.75221
    D4        1.79987   0.00034  -0.02649   0.00000  -0.02649   1.77338
    D5       -0.31435  -0.00049  -0.03195   0.00000  -0.03196  -0.34631
    D6       -2.39866   0.00036  -0.02576   0.00000  -0.02576  -2.42441
    D7       -0.09542   0.00020   0.00882   0.00000   0.00882  -0.08660
    D8        3.07798   0.00010   0.01099   0.00000   0.01100   3.08898
    D9       -1.11637   0.00011   0.00564   0.00000   0.00564  -1.11072
   D10        3.07457   0.00002   0.00475   0.00000   0.00474   3.07931
   D11        1.00164   0.00000   0.00370   0.00000   0.00370   1.00534
   D12        0.96803   0.00026   0.01059   0.00000   0.01059   0.97862
   D13       -1.12422   0.00017   0.00969   0.00000   0.00969  -1.11453
   D14        3.08604   0.00015   0.00865   0.00000   0.00865   3.09469
   D15        3.09158  -0.00001   0.00536   0.00000   0.00536   3.09694
   D16        0.99933  -0.00010   0.00447   0.00000   0.00446   1.00379
   D17       -1.07359  -0.00012   0.00342   0.00000   0.00342  -1.07017
   D18       -1.59058   0.00017  -0.00277   0.00000  -0.00277  -1.59335
   D19        2.65541   0.00054  -0.00263   0.00000  -0.00263   2.65278
   D20        0.49520   0.00028  -0.01464   0.00000  -0.01464   0.48056
   D21        2.58514   0.00010  -0.00120   0.00000  -0.00120   2.58394
   D22        0.54794   0.00047  -0.00106   0.00000  -0.00106   0.54688
   D23       -1.61227   0.00022  -0.01308   0.00000  -0.01307  -1.62534
   D24        0.47229  -0.00010  -0.00240   0.00000  -0.00240   0.46989
   D25       -1.56490   0.00027  -0.00226   0.00000  -0.00226  -1.56717
   D26        2.55807   0.00002  -0.01427   0.00000  -0.01427   2.54380
   D27        1.65966   0.00178  -0.01905   0.00000  -0.01906   1.64060
   D28       -2.50375   0.00103  -0.02727   0.00000  -0.02727  -2.53101
   D29       -0.49469   0.00086  -0.02899   0.00000  -0.02899  -0.52368
   D30        3.11413  -0.00178  -0.00080   0.00000  -0.00085   3.11328
   D31        0.96560   0.00252  -0.00734   0.00000  -0.00730   0.95830
   D32       -1.11508  -0.00041  -0.00959   0.00000  -0.00960  -1.12468
   D33        1.02645  -0.00201  -0.00811   0.00000  -0.00814   1.01831
   D34       -1.12208   0.00229  -0.01465   0.00000  -0.01459  -1.13666
   D35        3.08042  -0.00064  -0.01690   0.00000  -0.01689   3.06353
   D36       -1.09994  -0.00158  -0.01524   0.00000  -0.01529  -1.11523
   D37        3.03471   0.00272  -0.02178   0.00000  -0.02174   3.01297
   D38        0.95403  -0.00021  -0.02403   0.00000  -0.02405   0.92999
   D39       -2.19547  -0.00125  -0.25321   0.00000  -0.25322  -2.44869
   D40       -0.01398   0.00036  -0.22471   0.00000  -0.22467  -0.23865
   D41        1.98831  -0.00024  -0.24012   0.00000  -0.24013   1.74818
   D42        0.99966  -0.00290  -0.26209   0.00000  -0.26211   0.73755
   D43       -3.10204  -0.00129  -0.23359   0.00000  -0.23356   2.94759
   D44       -1.09975  -0.00189  -0.24899   0.00000  -0.24902  -1.34876
   D45       -3.05495  -0.00180  -0.10784   0.00000  -0.10782   3.12041
   D46        0.03498  -0.00044  -0.09973   0.00000  -0.09974  -0.06477
   D47       -1.60810  -0.00125   0.09875   0.00000   0.09876  -1.50933
   D48        2.47063  -0.00059   0.07904   0.00000   0.07901   2.54964
   D49        0.49546  -0.00037   0.09579   0.00000   0.09579   0.59125
   D50        0.43602  -0.00005   0.10301   0.00000   0.10302   0.53904
   D51       -1.76844   0.00061   0.08330   0.00000   0.08327  -1.68517
   D52        2.53957   0.00083   0.10005   0.00000   0.10005   2.63963
   D53        2.48862  -0.00137   0.13101   0.00000   0.13104   2.61966
   D54        0.28417  -0.00071   0.11130   0.00000   0.11128   0.39545
   D55       -1.69101  -0.00049   0.12806   0.00000   0.12807  -1.56294
   D56       -0.07524   0.00102   0.19487   0.00000   0.19495   0.11971
   D57       -2.07480  -0.00013   0.18659   0.00000   0.18659  -1.88821
   D58        2.10310   0.00126   0.17360   0.00000   0.17352   2.27662
         Item               Value     Threshold  Converged?
 Maximum Force            0.006941     0.000450     NO 
 RMS     Force            0.001545     0.000300     NO 
 Maximum Displacement     1.346730     0.001800     NO 
 RMS     Displacement     0.224833     0.001200     NO 
 Predicted change in Energy=-9.672634D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 14:10:08 2021, MaxMem=  4294967296 cpu:        72.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.090653    1.513660   -0.261858
      2          6           0       -2.730323    0.360565   -1.012354
      3          6           0       -3.813268   -0.283874   -0.147378
      4          1           0       -3.382052   -0.719701    0.747374
      5          1           0       -4.306116   -1.064911   -0.716564
      6          1           0       -4.564443    0.443398    0.140685
      7          7           0       -1.676184   -0.609265   -1.351722
      8          1           0       -3.179493    0.749302   -1.922195
      9          1           0       -1.292748   -0.397742   -2.263080
     10          1           0       -2.072460   -1.535765   -1.417567
     11          8           0       -2.756978    2.640467   -0.174653
     12          1           0       -3.577286    2.643797   -0.673483
     13          8           0       -1.012896    1.414878    0.282795
     14          1           0        3.997815    0.626664    1.808057
     15          6           0        3.787479    0.889652    0.777424
     16          8           0        1.172381    0.070809   -1.559324
     17          1           0        1.638537   -0.823460    1.775317
     18          1           0        3.430041    1.913673    0.744502
     19          1           0        4.728407    0.827839    0.239608
     20          6           0        2.333593    0.191829   -1.209741
     21          1           0        1.349598    0.741680    1.475173
     22          7           0        1.529161   -0.150316    1.031287
     23          6           0        2.754530   -0.082339    0.222604
     24          1           0        4.115101    0.610904   -1.753759
     25          8           0        3.226034    0.515163   -2.102374
     26          1           0        3.183802   -1.082980    0.201143
     27         29           0       -0.111403   -0.591784   -0.063125
     28         17           0       -0.853016   -2.262234    1.297317
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517251   0.000000
     3  C    2.492316   1.528481   0.000000
     4  H    2.770228   2.165264   1.084654   0.000000
     5  H    3.429878   2.145366   1.084846   1.765270   0.000000
     6  H    2.725278   2.168030   1.084512   1.766046   1.754025
     7  N    2.422065   1.472057   2.474561   2.707099   2.743643
     8  H    2.127565   1.086592   2.149209   3.053784   2.452385
     9  H    2.880103   2.050845   3.292747   3.678543   3.452131
    10  H    3.261133   2.047694   2.492193   2.658564   2.387955
    11  O    1.311979   2.429075   3.109383   3.539997   4.052570
    12  H    1.912256   2.458725   2.983913   3.656511   3.779890
    13  O    1.211595   2.395525   3.303466   3.222601   4.241859
    14  H    6.491590   7.300230   8.103445   7.576290   8.842533
    15  C    6.001827   6.779748   7.746211   7.347999   8.459231
    16  O    3.796396   3.951485   5.193851   5.166103   5.658094
    17  H    4.849646   5.316010   5.806039   5.125792   6.450323
    18  H    5.625907   6.591568   7.621692   7.303374   8.417529
    19  H    6.871782   7.577494   8.622406   8.272379   9.280052
    20  C    4.713774   5.070570   6.256102   6.109810   6.775570
    21  H    3.930465   4.793620   5.508142   5.005381   6.328869
    22  N    4.188566   4.751912   5.472535   4.952253   6.159701
    23  C    5.124228   5.639584   6.581298   6.191870   7.190286
    24  H    6.446093   6.890006   8.138804   8.014579   8.648759
    25  O    5.714162   6.057247   7.349302   7.301558   7.819871
    26  H    5.897184   6.207517   7.051172   6.598543   7.545951
    27  Cu   2.896519   2.943934   3.715604   3.372005   4.271586
    28  Cl   4.268506   3.967107   3.842414   3.012950   4.172912
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417223   0.000000
     8  H    2.503425   2.105014   0.000000
     9  H    4.146032   1.011107   2.234216   0.000000
    10  H    3.543334   1.009838   2.588766   1.618005   0.000000
    11  O    2.862426   3.621376   2.609392   3.966888   4.410705
    12  H    2.545409   3.828395   2.303612   4.122728   4.504099
    13  O    3.684759   2.684911   3.162137   3.137735   3.566539
    14  H    8.725019   6.611050   8.089720   6.753785   7.206177
    15  C    8.388038   6.052407   7.473041   6.058940   6.711149
    16  O    5.994997   2.935970   4.419371   2.606084   3.623557
    17  H    6.538647   4.561976   6.273643   5.008225   4.947058
    18  H    8.150955   6.069012   7.221702   6.057469   6.844756
    19  H    9.301324   6.753990   8.198442   6.634742   7.388143
    20  C    7.033479   4.091482   5.586814   3.821972   4.737201
    21  H    6.070067   4.355657   5.661699   4.717500   5.026449
    22  N    6.186895   4.020398   5.630612   4.344794   4.570342
    23  C    7.338288   4.731531   6.364309   4.760101   5.301174
    24  H    8.885463   5.932068   7.297852   5.524637   6.557982
    25  O    8.107280   5.085229   6.412337   4.612875   5.722701
    26  H    7.897390   5.123989   6.953945   5.155720   5.518472
    27  Cu   4.576320   2.027148   3.829861   2.504602   2.563466
    28  Cl   4.736341   3.229136   4.984687   4.043034   3.063560
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960077   0.000000
    13  O    2.180171   3.000134   0.000000
    14  H    7.322142   8.222470   5.296691   0.000000
    15  C    6.841178   7.708562   4.854290   1.084254   0.000000
    16  O    4.894927   5.473967   3.158379   4.430723   3.601338
    17  H    5.926359   6.724827   3.777285   2.769499   2.923781
    18  H    6.297005   7.186542   4.494626   1.763493   1.085111
    19  H    7.712860   8.550788   5.771399   1.741915   1.085547
    20  C    5.742921   6.421698   3.862966   3.473589   2.559212
    21  H    4.815733   5.701663   2.730630   2.671533   2.540081
    22  N    5.254878   6.065402   3.077682   2.702096   2.499196
    23  C    6.160212   6.951740   4.054477   2.135908   1.523015
    24  H    7.337450   8.029475   5.575867   3.563781   2.567475
    25  O    6.635469   7.270349   4.946418   3.987424   2.957821
    26  H    7.021264   7.769566   4.884490   2.483480   2.141915
    27  Cu   4.178391   4.780572   2.226891   4.676709   4.254698
    28  Cl   5.461524   5.947675   3.817849   5.668964   5.633726
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.483798   0.000000
    18  H    3.714942   3.429864   0.000000
    19  H    4.056424   3.825244   1.766270   0.000000
    20  C    1.218716   3.228698   2.825953   2.870585   0.000000
    21  H    3.112819   1.619641   2.497136   3.598665   2.911931
    22  N    2.624395   1.009291   2.820575   3.437836   2.405489
    23  C    2.387869   2.050761   2.170889   2.173684   1.517882
    24  H    2.998185   4.543694   2.899625   2.096836   1.909281
    25  O    2.170218   4.398699   3.178389   2.799960   1.302993
    26  H    2.911406   2.221085   3.055455   2.457339   2.082927
    27  Cu   2.079841   2.548692   4.412641   5.052795   2.811900
    28  Cl   4.207816   2.916572   6.007361   6.466807   4.739435
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012390   0.000000
    23  C    2.054695   1.469735   0.000000
    24  H    4.253365   3.875955   2.497549   0.000000
    25  O    4.046129   3.625200   2.446395   0.959760   0.000000
    26  H    2.883893   2.072882   1.089044   2.749219   2.803932
    27  Cu   2.505796   2.020911   2.924850   4.708295   4.064770
    28  Cl   3.729162   3.194642   4.349867   6.499706   5.992536
                   26         27         28
    26  H    0.000000
    27  Cu   3.342078   0.000000
    28  Cl   4.346049   2.278420   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.11D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.013092   -1.410611    0.627827
      2          6           0        2.631988   -0.773237   -0.602121
      3          6           0        3.725035    0.209332   -0.182526
      4          1           0        3.306113    1.028018    0.392567
      5          1           0        4.202767    0.611160   -1.069767
      6          1           0        4.485969   -0.285958    0.410631
      7          7           0        1.565604   -0.090746   -1.353108
      8          1           0        3.068281   -1.558267   -1.213723
      9          1           0        1.168191   -0.719994   -2.037540
     10          1           0        1.954340    0.684316   -1.870736
     11          8           0        2.688516   -2.352431    1.242698
     12          1           0        3.500229   -2.601162    0.794365
     13          8           0        0.944099   -1.055611    1.074136
     14          1           0       -4.045247    0.389433    2.110092
     15          6           0       -3.850664   -0.344413    1.336003
     16          8           0       -1.281346   -0.778845   -1.149859
     17          1           0       -1.696868    1.632863    1.329627
     18          1           0       -3.486822   -1.254593    1.801469
     19          1           0       -4.801001   -0.551281    0.853843
     20          6           0       -2.435591   -0.710767   -0.764692
     21          1           0       -1.402346    0.120163    1.827856
     22          7           0       -1.595542    0.681616    1.007868
     23          6           0       -2.833988    0.229749    0.358106
     24          1           0       -4.223173   -1.338185   -1.001855
     25          8           0       -3.340839   -1.427206   -1.368870
     26          1           0       -3.270415    1.093109   -0.142051
     27         29           0        0.023112    0.527743   -0.192282
     28         17           0        0.776271    2.648362    0.163981
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7442025      0.3524007      0.2957122
 Leave Link  202 at Thu Jul  1 14:10:08 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.5617366025 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2147
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.88D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.43%
 GePol: Cavity surface area                          =    289.429 Ang**2
 GePol: Cavity volume                                =    303.484 Ang**3
 Leave Link  301 at Thu Jul  1 14:10:08 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.83D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.99D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 14:10:10 2021, MaxMem=  4294967296 cpu:        28.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 14:10:10 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999817   -0.018204   -0.005126   -0.002881 Ang=  -2.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995697    0.090867    0.013259    0.012418 Ang=  10.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.78D-01
 Max alpha theta= 13.364 degrees.
 Max  beta theta= 13.383 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Thu Jul  1 14:10:31 2021, MaxMem=  4294967296 cpu:       276.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13828827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for    496.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.99D-15 for   1679    649.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    691.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.77D-13 for   1824   1822.
 E= -2747.58855402235    
 DIIS: error= 3.66D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58855402235     IErMin= 1 ErrMin= 3.66D-03
 ErrMax= 3.66D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 1.86D-02
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.434 Goal=   None    Shift=    0.000
 Gap=   222.371 Goal=   None    Shift=    0.000
 GapD=  102.434 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.59D-03 MaxDP=4.57D-01              OVMax= 9.07D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.80D-03    CP:  1.03D+00
 E= -2747.58921876073     Delta-E=       -0.000664738377 Rises=F Damp=F
 DIIS: error= 8.05D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58921876073     IErMin= 2 ErrMin= 8.05D-04
 ErrMax= 8.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 1.86D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03
 Coeff-Com:  0.131D+00 0.869D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.129D+00 0.871D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.52D-04 MaxDP=2.33D-02 DE=-6.65D-04 OVMax= 6.47D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.08D-04    CP:  1.02D+00  1.02D+00
 E= -2747.58930811447     Delta-E=       -0.000089353743 Rises=F Damp=F
 DIIS: error= 7.16D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58930811447     IErMin= 3 ErrMin= 7.16D-04
 ErrMax= 7.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.71D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03
 Coeff-Com: -0.371D-02 0.463D+00 0.541D+00
 Coeff-En:   0.000D+00 0.418D+00 0.582D+00
 Coeff:     -0.369D-02 0.462D+00 0.541D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=1.28D-02 DE=-8.94D-05 OVMax= 2.91D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.25D-05    CP:  1.02D+00  1.05D+00  5.88D-01
 E= -2747.58952982536     Delta-E=       -0.000221710884 Rises=F Damp=F
 DIIS: error= 5.08D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58952982536     IErMin= 4 ErrMin= 5.08D-05
 ErrMax= 5.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-06 BMatP= 1.27D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-02 0.165D+00 0.207D+00 0.630D+00
 Coeff:     -0.295D-02 0.165D+00 0.207D+00 0.630D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.16D-05 MaxDP=5.80D-03 DE=-2.22D-04 OVMax= 2.87D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.38D-05    CP:  1.02D+00  1.04D+00  6.34D-01  7.21D-01
 E= -2747.58953137914     Delta-E=       -0.000001553778 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58953137914     IErMin= 5 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 9.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.705D-03-0.950D-04 0.788D-02 0.312D+00 0.681D+00
 Coeff:     -0.705D-03-0.950D-04 0.788D-02 0.312D+00 0.681D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.78D-05 MaxDP=2.58D-03 DE=-1.55D-06 OVMax= 2.07D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.03D+00  1.05D+00  6.09D-01  9.85D-01  5.34D-01
 E= -2747.58953184790     Delta-E=       -0.000000468763 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58953184790     IErMin= 6 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 2.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.721D-04-0.255D-01-0.271D-01 0.697D-01 0.347D+00 0.636D+00
 Coeff:      0.721D-04-0.255D-01-0.271D-01 0.697D-01 0.347D+00 0.636D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.59D-03 DE=-4.69D-07 OVMax= 1.84D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.95D-06    CP:  1.03D+00  1.04D+00  6.18D-01  9.40D-01  7.46D-01
                    CP:  1.07D+00
 E= -2747.58953207175     Delta-E=       -0.000000223847 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58953207175     IErMin= 7 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 4.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-04-0.506D-02-0.598D-02-0.192D-01-0.120D-01 0.141D+00
 Coeff-Com:  0.901D+00
 Coeff:      0.850D-04-0.506D-02-0.598D-02-0.192D-01-0.120D-01 0.141D+00
 Coeff:      0.901D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.27D-06 MaxDP=9.13D-04 DE=-2.24D-07 OVMax= 2.20D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.60D-06    CP:  1.03D+00  1.04D+00  6.13D-01  9.64D-01  7.64D-01
                    CP:  1.48D+00  1.78D+00
 E= -2747.58953226875     Delta-E=       -0.000000197006 Rises=F Damp=F
 DIIS: error= 8.56D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58953226875     IErMin= 8 ErrMin= 8.56D-06
 ErrMax= 8.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-04 0.199D-01 0.208D-01-0.714D-01-0.321D+00-0.466D+00
 Coeff-Com:  0.479D+00 0.134D+01
 Coeff:     -0.171D-04 0.199D-01 0.208D-01-0.714D-01-0.321D+00-0.466D+00
 Coeff:      0.479D+00 0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.82D-05 MaxDP=2.27D-03 DE=-1.97D-07 OVMax= 4.63D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.62D-06    CP:  1.03D+00  1.04D+00  6.07D-01  9.46D-01  8.73D-01
                    CP:  2.19D+00  3.00D+00  2.73D+00
 E= -2747.58953261401     Delta-E=       -0.000000345257 Rises=F Damp=F
 DIIS: error= 6.80D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58953261401     IErMin= 9 ErrMin= 6.80D-06
 ErrMax= 6.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-03 0.127D-01 0.138D-01 0.120D-01-0.584D-01-0.281D+00
 Coeff-Com: -0.113D+01 0.298D+00 0.213D+01
 Coeff:     -0.127D-03 0.127D-01 0.138D-01 0.120D-01-0.584D-01-0.281D+00
 Coeff:     -0.113D+01 0.298D+00 0.213D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.92D-05 MaxDP=4.73D-03 DE=-3.45D-07 OVMax= 9.51D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.03D+00  1.05D+00  5.91D-01  9.21D-01  1.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58953305135     Delta-E=       -0.000000437344 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58953305135     IErMin=10 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 6.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-04-0.601D-02-0.629D-02 0.312D-01 0.141D+00 0.130D+00
 Coeff-Com: -0.429D+00-0.597D+00 0.514D+00 0.122D+01
 Coeff:     -0.212D-04-0.601D-02-0.629D-02 0.312D-01 0.141D+00 0.130D+00
 Coeff:     -0.429D+00-0.597D+00 0.514D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=2.82D-03 DE=-4.37D-07 OVMax= 5.12D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.05D-06    CP:  1.03D+00  1.04D+00  5.85D-01  8.88D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
 E= -2747.58953314017     Delta-E=       -0.000000088814 Rises=F Damp=F
 DIIS: error= 8.40D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58953314017     IErMin=11 ErrMin= 8.40D-07
 ErrMax= 8.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 1.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-04-0.578D-02-0.618D-02 0.736D-02 0.773D-01 0.106D+00
 Coeff-Com:  0.141D+00-0.339D+00-0.297D+00 0.447D+00 0.869D+00
 Coeff:      0.236D-04-0.578D-02-0.618D-02 0.736D-02 0.773D-01 0.106D+00
 Coeff:      0.141D+00-0.339D+00-0.297D+00 0.447D+00 0.869D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.80D-06 MaxDP=8.63D-04 DE=-8.88D-08 OVMax= 1.28D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.99D-07    CP:  1.03D+00  1.04D+00  5.84D-01  8.72D-01  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.25D+00
 E= -2747.58953314676     Delta-E=       -0.000000006598 Rises=F Damp=F
 DIIS: error= 4.72D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58953314676     IErMin=12 ErrMin= 4.72D-07
 ErrMax= 4.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 3.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-05 0.369D-03 0.434D-03-0.426D-02-0.109D-01-0.186D-01
 Coeff-Com:  0.841D-01 0.347D-01-0.726D-01-0.142D+00 0.649D-01 0.106D+01
 Coeff:      0.500D-05 0.369D-03 0.434D-03-0.426D-02-0.109D-01-0.186D-01
 Coeff:      0.841D-01 0.347D-01-0.726D-01-0.142D+00 0.649D-01 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=2.46D-04 DE=-6.60D-09 OVMax= 2.57D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.53D-07    CP:  1.03D+00  1.04D+00  5.84D-01  8.65D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.31D+00  1.40D+00
 E= -2747.58953314752     Delta-E=       -0.000000000755 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58953314752     IErMin=13 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 5.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-05 0.145D-02 0.159D-02-0.325D-02-0.208D-01-0.328D-01
 Coeff-Com:  0.525D-02 0.820D-01 0.443D-01-0.159D+00-0.168D+00 0.433D+00
 Coeff-Com:  0.817D+00
 Coeff:     -0.328D-05 0.145D-02 0.159D-02-0.325D-02-0.208D-01-0.328D-01
 Coeff:      0.525D-02 0.820D-01 0.443D-01-0.159D+00-0.168D+00 0.433D+00
 Coeff:      0.817D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.19D-07 MaxDP=7.21D-05 DE=-7.55D-10 OVMax= 1.30D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.85D-08    CP:  1.03D+00  1.04D+00  5.84D-01  8.63D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.32D+00  1.63D+00  1.30D+00
 E= -2747.58953314784     Delta-E=       -0.000000000317 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58953314784     IErMin=14 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 2.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-05-0.786D-04-0.962D-04 0.125D-02 0.311D-02 0.416D-02
 Coeff-Com: -0.256D-01-0.107D-01 0.263D-01 0.401D-01-0.234D-01-0.322D+00
 Coeff-Com:  0.298D-01 0.128D+01
 Coeff:     -0.165D-05-0.786D-04-0.962D-04 0.125D-02 0.311D-02 0.416D-02
 Coeff:     -0.256D-01-0.107D-01 0.263D-01 0.401D-01-0.234D-01-0.322D+00
 Coeff:      0.298D-01 0.128D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.84D-07 MaxDP=1.77D-05 DE=-3.17D-10 OVMax= 1.36D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.56D-08    CP:  1.03D+00  1.04D+00  5.84D-01  8.62D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.32D+00  1.75D+00  1.51D+00  1.97D+00
 E= -2747.58953314813     Delta-E=       -0.000000000292 Rises=F Damp=F
 DIIS: error= 2.59D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58953314813     IErMin=15 ErrMin= 2.59D-07
 ErrMax= 2.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-11 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-05-0.128D-02-0.141D-02 0.333D-02 0.191D-01 0.303D-01
 Coeff-Com: -0.186D-01-0.727D-01-0.263D-01 0.156D+00 0.133D+00-0.549D+00
 Coeff-Com: -0.684D+00 0.696D+00 0.132D+01
 Coeff:      0.193D-05-0.128D-02-0.141D-02 0.333D-02 0.191D-01 0.303D-01
 Coeff:     -0.186D-01-0.727D-01-0.263D-01 0.156D+00 0.133D+00-0.549D+00
 Coeff:     -0.684D+00 0.696D+00 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=2.26D-05 DE=-2.92D-10 OVMax= 2.04D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.86D-08    CP:  1.03D+00  1.04D+00  5.84D-01  8.61D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.32D+00  1.81D+00  1.84D+00  3.00D+00  2.54D+00
 E= -2747.58953314854     Delta-E=       -0.000000000408 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58953314854     IErMin=16 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 9.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-05-0.473D-03-0.516D-03 0.310D-03 0.500D-02 0.104D-01
 Coeff-Com:  0.123D-01-0.170D-01-0.380D-01 0.309D-01 0.804D-01 0.536D-01
 Coeff-Com: -0.316D+00-0.858D+00 0.540D+00 0.150D+01
 Coeff:      0.229D-05-0.473D-03-0.516D-03 0.310D-03 0.500D-02 0.104D-01
 Coeff:      0.123D-01-0.170D-01-0.380D-01 0.309D-01 0.804D-01 0.536D-01
 Coeff:     -0.316D+00-0.858D+00 0.540D+00 0.150D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.11D-07 MaxDP=3.45D-05 DE=-4.08D-10 OVMax= 2.52D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.03D+00  1.04D+00  5.84D-01  8.62D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.32D+00  1.78D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00
 E= -2747.58953314877     Delta-E=       -0.000000000230 Rises=F Damp=F
 DIIS: error= 7.41D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58953314877     IErMin=17 ErrMin= 7.41D-08
 ErrMax= 7.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 4.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-06 0.518D-03 0.566D-03-0.134D-02-0.820D-02-0.112D-01
 Coeff-Com:  0.726D-02 0.326D-01 0.613D-02-0.648D-01-0.486D-01 0.243D+00
 Coeff-Com:  0.266D+00-0.367D+00-0.541D+00 0.148D+00 0.134D+01
 Coeff:     -0.620D-06 0.518D-03 0.566D-03-0.134D-02-0.820D-02-0.112D-01
 Coeff:      0.726D-02 0.326D-01 0.613D-02-0.648D-01-0.486D-01 0.243D+00
 Coeff:      0.266D+00-0.367D+00-0.541D+00 0.148D+00 0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=3.86D-05 DE=-2.30D-10 OVMax= 1.30D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.54D-08    CP:  1.03D+00  1.04D+00  5.84D-01  8.63D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.31D+00  1.74D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.73D+00
 E= -2747.58953314880     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58953314880     IErMin=18 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 1.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.395D-06 0.132D-03 0.143D-03-0.171D-03-0.186D-02-0.263D-02
 Coeff-Com: -0.148D-02 0.702D-02 0.622D-02-0.128D-01-0.177D-01 0.247D-01
 Coeff-Com:  0.787D-01 0.761D-01-0.149D+00-0.190D+00 0.155D+00 0.103D+01
 Coeff:     -0.395D-06 0.132D-03 0.143D-03-0.171D-03-0.186D-02-0.263D-02
 Coeff:     -0.148D-02 0.702D-02 0.622D-02-0.128D-01-0.177D-01 0.247D-01
 Coeff:      0.787D-01 0.761D-01-0.149D+00-0.190D+00 0.155D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.72D-08 MaxDP=6.27D-06 DE=-3.46D-11 OVMax= 2.55D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  1.03D+00  1.04D+00  5.84D-01  8.63D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.31D+00  1.71D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00  1.28D+00
 E= -2747.58953314878     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58953314880     IErMin=19 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-13 BMatP= 1.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-07-0.968D-04-0.106D-03 0.301D-03 0.156D-02 0.217D-02
 Coeff-Com: -0.238D-02-0.632D-02 0.274D-03 0.129D-01 0.749D-02-0.548D-01
 Coeff-Com: -0.459D-01 0.112D+00 0.983D-01-0.861D-01-0.305D+00 0.277D+00
 Coeff-Com:  0.989D+00
 Coeff:      0.556D-07-0.968D-04-0.106D-03 0.301D-03 0.156D-02 0.217D-02
 Coeff:     -0.238D-02-0.632D-02 0.274D-03 0.129D-01 0.749D-02-0.548D-01
 Coeff:     -0.459D-01 0.112D+00 0.983D-01-0.861D-01-0.305D+00 0.277D+00
 Coeff:      0.989D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=2.74D-06 DE= 2.09D-11 OVMax= 1.02D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.03D-09    CP:  1.03D+00  1.04D+00  5.84D-01  8.63D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.31D+00  1.70D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00  1.38D+00  1.30D+00
 E= -2747.58953314876     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58953314880     IErMin=20 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 6.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-06-0.540D-04-0.582D-04 0.935D-04 0.815D-03 0.106D-02
 Coeff-Com:  0.114D-03-0.318D-02-0.165D-02 0.581D-02 0.638D-02-0.169D-01
 Coeff-Com: -0.300D-01-0.322D-02 0.608D-01 0.390D-01-0.968D-01-0.243D+00
 Coeff-Com:  0.178D+00 0.110D+01
 Coeff:      0.119D-06-0.540D-04-0.582D-04 0.935D-04 0.815D-03 0.106D-02
 Coeff:      0.114D-03-0.318D-02-0.165D-02 0.581D-02 0.638D-02-0.169D-01
 Coeff:     -0.300D-01-0.322D-02 0.608D-01 0.390D-01-0.968D-01-0.243D+00
 Coeff:      0.178D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.08D-06 DE= 1.64D-11 OVMax= 5.88D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58953314879     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.06D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58953314880     IErMin=20 ErrMin= 1.06D-08
 ErrMax= 1.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 2.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.407D-04 0.445D-04-0.138D-03-0.647D-03-0.960D-03 0.127D-02
 Coeff-Com:  0.260D-02-0.295D-03-0.569D-02-0.299D-02 0.249D-01 0.196D-01
 Coeff-Com: -0.563D-01-0.415D-01 0.456D-01 0.146D+00-0.163D+00-0.496D+00
 Coeff-Com:  0.134D+00 0.139D+01
 Coeff:      0.407D-04 0.445D-04-0.138D-03-0.647D-03-0.960D-03 0.127D-02
 Coeff:      0.260D-02-0.295D-03-0.569D-02-0.299D-02 0.249D-01 0.196D-01
 Coeff:     -0.563D-01-0.415D-01 0.456D-01 0.146D+00-0.163D+00-0.496D+00
 Coeff:      0.134D+00 0.139D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=1.26D-06 DE=-3.00D-11 OVMax= 6.22D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00
 E= -2747.58953314880     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 7.76D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58953314880     IErMin=20 ErrMin= 7.76D-09
 ErrMax= 7.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-14 BMatP= 1.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-06 0.623D-05-0.285D-04 0.222D-04-0.106D-03 0.991D-04
 Coeff-Com:  0.142D-03-0.250D-03-0.573D-03 0.141D-02 0.429D-02 0.546D-02
 Coeff-Com: -0.117D-01-0.141D-01 0.207D-01 0.907D-01-0.766D-01-0.429D+00
 Coeff-Com:  0.668D-01 0.134D+01
 Coeff:     -0.616D-06 0.623D-05-0.285D-04 0.222D-04-0.106D-03 0.991D-04
 Coeff:      0.142D-03-0.250D-03-0.573D-03 0.141D-02 0.429D-02 0.546D-02
 Coeff:     -0.117D-01-0.141D-01 0.207D-01 0.907D-01-0.766D-01-0.429D+00
 Coeff:      0.668D-01 0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.25D-09 MaxDP=6.14D-07 DE=-1.00D-11 OVMax= 4.71D-07

 Error on total polarization charges =  0.01396
 SCF Done:  E(UBHandHLYP) =  -2747.58953315     A.U. after   22 cycles
            NFock= 22  Conv=0.73D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739181906008D+03 PE=-9.656423405452D+03 EE= 2.595090229693D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 14:15:21 2021, MaxMem=  4294967296 cpu:      4055.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11579138D+03


 **** Warning!!: The largest beta MO coefficient is  0.11482878D+03

 Leave Link  801 at Thu Jul  1 14:15:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 14:15:23 2021, MaxMem=  4294967296 cpu:        25.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 14:15:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 14:21:08 2021, MaxMem=  4294967296 cpu:      4771.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.66D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 5.74D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-01 1.86D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-03 6.88D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-05 5.18D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.59D-07 3.15D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-09 5.11D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.13D-11 3.37D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.36D-13 2.63D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-15 3.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.42 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 14:45:51 2021, MaxMem=  4294967296 cpu:     20754.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Thu Jul  1 14:46:08 2021, MaxMem=  4294967296 cpu:       234.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 14:46:08 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 14:50:26 2021, MaxMem=  4294967296 cpu:      3607.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.42331905D+00-2.60938664D+00-8.05341214D-01
 Polarizability= 1.77325989D+02 1.75954216D+00 1.52371947D+02
                -6.56089252D+00 3.27994806D+00 1.36558859D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000145014    0.000288165   -0.000090389
      2        6           0.000096513    0.000514906   -0.000060595
      3        6           0.000053962   -0.000023066   -0.000040750
      4        1          -0.000058967    0.000085358   -0.000012730
      5        1          -0.000131832   -0.000030282   -0.000107097
      6        1           0.000056093   -0.000142113   -0.000151141
      7        7           0.000678100    0.000118364   -0.000279724
      8        1          -0.000299876   -0.000033122    0.000125150
      9        1          -0.000280825   -0.000223413   -0.000424433
     10        1           0.000112812   -0.000087464    0.000007338
     11        8          -0.000134930    0.000049869    0.000022618
     12        1           0.000326272   -0.000057642    0.000166252
     13        8          -0.000847945    0.000273521   -0.000459481
     14        1          -0.000067368    0.000001511    0.000009853
     15        6           0.000216561   -0.000446335   -0.000160701
     16        8           0.000249475   -0.000246084   -0.000382294
     17        1           0.000179497    0.000098208    0.000218719
     18        1          -0.000206899    0.000317400   -0.000166295
     19        1           0.000151203    0.000084014    0.000017890
     20        6          -0.000678886   -0.000376608    0.000167583
     21        1          -0.000137957   -0.000023416   -0.000134772
     22        7           0.000842547   -0.000590221   -0.000137540
     23        6           0.000644058   -0.000735754    0.000243589
     24        1          -0.000391143   -0.000107453    0.000287737
     25        8           0.000274091    0.000706042   -0.000224694
     26        1          -0.000293581    0.000252426   -0.000284212
     27       29          -0.000468538    0.001033408    0.001682060
     28       17          -0.000027452   -0.000700220    0.000168058
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001682060 RMS     0.000377493
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 14:50:26 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004805970 RMS     0.000609936
 Search for a local minimum.
 Step number   7 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .60994D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00050   0.00081   0.00255   0.00311   0.00337
     Eigenvalues ---    0.00592   0.00968   0.01256   0.01394   0.02013
     Eigenvalues ---    0.03173   0.03482   0.03809   0.03964   0.04095
     Eigenvalues ---    0.04567   0.04660   0.04762   0.04802   0.04860
     Eigenvalues ---    0.04998   0.05287   0.05475   0.05709   0.05817
     Eigenvalues ---    0.06107   0.06195   0.07665   0.08244   0.08673
     Eigenvalues ---    0.09396   0.09872   0.10138   0.11556   0.13062
     Eigenvalues ---    0.13251   0.13257   0.13998   0.14464   0.14942
     Eigenvalues ---    0.15879   0.16111   0.16603   0.17235   0.17850
     Eigenvalues ---    0.19231   0.20338   0.20946   0.24597   0.25076
     Eigenvalues ---    0.25738   0.27356   0.30140   0.30808   0.33593
     Eigenvalues ---    0.34595   0.36103   0.36147   0.36293   0.36344
     Eigenvalues ---    0.36439   0.36459   0.36853   0.37018   0.37053
     Eigenvalues ---    0.41418   0.46974   0.47470   0.47843   0.47996
     Eigenvalues ---    0.49388   0.53138   0.55653   0.55939   0.76226
     Eigenvalues ---    0.87402   0.90561   1.31385
 RFO step:  Lambda=-3.53164587D-04 EMin= 5.02270280D-04
 Quintic linear search produced a step of -0.36163.
 Iteration  1 RMS(Cart)=  0.05510693 RMS(Int)=  0.00076523
 Iteration  2 RMS(Cart)=  0.00215782 RMS(Int)=  0.00000446
 Iteration  3 RMS(Cart)=  0.00000154 RMS(Int)=  0.00000441
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000441
 ITry= 1 IFail=0 DXMaxC= 2.25D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86719  -0.00004   0.00025  -0.00060  -0.00035   2.86684
    R2        2.47928  -0.00011   0.00047  -0.00145  -0.00098   2.47831
    R3        2.28958  -0.00099  -0.00031   0.00059   0.00028   2.28986
    R4        2.88841  -0.00006  -0.00014   0.00003  -0.00011   2.88830
    R5        2.78178   0.00095  -0.00006   0.00013   0.00007   2.78185
    R6        2.05336   0.00000   0.00010  -0.00035  -0.00025   2.05311
    R7        2.04970  -0.00006  -0.00003   0.00038   0.00035   2.05004
    R8        2.05006   0.00015  -0.00004   0.00027   0.00023   2.05029
    R9        2.04943  -0.00019   0.00008  -0.00060  -0.00052   2.04891
   R10        1.91072   0.00023  -0.00003   0.00043   0.00040   1.91112
   R11        1.90832   0.00004  -0.00003   0.00019   0.00015   1.90847
   R12        3.83075   0.00108  -0.00043   0.00449   0.00405   3.83481
   R13        1.81428  -0.00035  -0.00001  -0.00054  -0.00055   1.81374
   R14        2.04894  -0.00001  -0.00001  -0.00004  -0.00005   2.04889
   R15        2.05056   0.00039   0.00014   0.00131   0.00145   2.05201
   R16        2.05139   0.00011   0.00086  -0.00027   0.00059   2.05197
   R17        2.87808  -0.00003  -0.00094  -0.00024  -0.00118   2.87691
   R18        2.30304  -0.00011   0.00016  -0.00205  -0.00189   2.30115
   R19        1.90728   0.00011   0.00008   0.00035   0.00043   1.90772
   R20        2.86838   0.00028   0.00012   0.00012   0.00024   2.86862
   R21        2.46230   0.00003  -0.00065   0.00182   0.00117   2.46347
   R22        1.91314  -0.00004   0.00006   0.00030   0.00036   1.91350
   R23        2.77740   0.00014   0.00017   0.00111   0.00128   2.77867
   R24        3.81897   0.00016   0.00209   0.00052   0.00261   3.82158
   R25        2.05799  -0.00035   0.00008  -0.00095  -0.00087   2.05713
   R26        1.81368  -0.00027  -0.00001  -0.00035  -0.00036   1.81332
   R27        4.30559   0.00062  -0.00172   0.00647   0.00475   4.31034
    A1        2.06177   0.00010  -0.00078   0.00358   0.00280   2.06457
    A2        2.13580   0.00015   0.00055  -0.00286  -0.00231   2.13349
    A3        2.08509  -0.00025   0.00022  -0.00078  -0.00056   2.08453
    A4        1.91688   0.00012  -0.00087   0.00152   0.00065   1.91753
    A5        1.88897   0.00084   0.00063  -0.00218  -0.00155   1.88742
    A6        1.89290  -0.00038   0.00028   0.00259   0.00287   1.89577
    A7        1.93912  -0.00061   0.00073  -0.00323  -0.00251   1.93662
    A8        1.90902   0.00002   0.00037  -0.00237  -0.00200   1.90702
    A9        1.91631   0.00002  -0.00115   0.00384   0.00269   1.91900
   A10        1.93324   0.00007  -0.00009   0.00159   0.00151   1.93475
   A11        1.90552  -0.00001   0.00030  -0.00095  -0.00065   1.90487
   A12        1.93726  -0.00002  -0.00032   0.00071   0.00039   1.93765
   A13        1.90090   0.00003  -0.00001   0.00046   0.00045   1.90135
   A14        1.90256   0.00000   0.00000  -0.00099  -0.00099   1.90157
   A15        1.88335  -0.00006   0.00012  -0.00089  -0.00076   1.88259
   A16        1.91934  -0.00084  -0.00079   0.00183   0.00103   1.92037
   A17        1.91610  -0.00054  -0.00016   0.00068   0.00052   1.91661
   A18        1.98290   0.00290   0.00172   0.00128   0.00299   1.98589
   A19        1.85665   0.00012   0.00044  -0.00137  -0.00092   1.85573
   A20        1.85295  -0.00048  -0.00175   0.00523   0.00347   1.85642
   A21        1.93079  -0.00133   0.00041  -0.00764  -0.00723   1.92357
   A22        1.98492  -0.00015  -0.00018  -0.00021  -0.00039   1.98453
   A23        1.89825   0.00010  -0.00054  -0.00002  -0.00056   1.89770
   A24        1.86395  -0.00004  -0.00067  -0.00006  -0.00073   1.86322
   A25        1.89974  -0.00002   0.00111   0.00066   0.00177   1.90152
   A26        1.90099  -0.00003   0.00167  -0.00082   0.00084   1.90183
   A27        1.94745  -0.00027   0.00155  -0.00311  -0.00156   1.94589
   A28        1.95094   0.00026  -0.00318   0.00342   0.00024   1.95117
   A29        2.11411   0.00073  -0.00194   0.00218   0.00024   2.11435
   A30        2.07229  -0.00007   0.00075   0.00212   0.00287   2.07515
   A31        2.09594  -0.00065   0.00123  -0.00425  -0.00301   2.09293
   A32        1.85838  -0.00010  -0.00008  -0.00161  -0.00171   1.85667
   A33        1.92422   0.00030   0.00060  -0.00189  -0.00128   1.92294
   A34        1.91930   0.00058  -0.00220   0.00550   0.00330   1.92260
   A35        1.92663   0.00010   0.00053  -0.00336  -0.00283   1.92380
   A36        1.86077   0.00004   0.00431   0.00088   0.00518   1.86596
   A37        1.97029  -0.00088  -0.00292   0.00045  -0.00246   1.96783
   A38        2.00047  -0.00010   0.00156  -0.00168  -0.00012   2.00034
   A39        1.97636  -0.00016   0.00365  -0.00287   0.00078   1.97714
   A40        1.90312   0.00011  -0.00176   0.00621   0.00445   1.90756
   A41        1.87168   0.00001  -0.00248   0.00099  -0.00148   1.87020
   A42        1.83038  -0.00007  -0.00078  -0.00274  -0.00352   1.82686
   A43        1.87233   0.00024  -0.00064   0.00015  -0.00050   1.87182
   A44        1.99367  -0.00076  -0.00312  -0.00468  -0.00780   1.98587
   A45        1.69308   0.00059  -0.00079  -0.00102  -0.00181   1.69127
   A46        1.67201   0.00052  -0.00302   0.00814   0.00511   1.67712
   A47        3.36509   0.00111  -0.00382   0.00712   0.00330   3.36839
   A48        3.21084  -0.00481  -0.00171  -0.05149  -0.05320   3.15765
    D1       -1.33318   0.00004  -0.00338  -0.00217  -0.00555  -1.33874
    D2        2.83032   0.00020  -0.00414   0.00222  -0.00192   2.82840
    D3        0.75221  -0.00009  -0.00327  -0.00260  -0.00587   0.74634
    D4        1.77338   0.00005  -0.00370  -0.00420  -0.00790   1.76548
    D5       -0.34631   0.00020  -0.00446   0.00020  -0.00426  -0.35057
    D6       -2.42441  -0.00009  -0.00359  -0.00462  -0.00821  -2.43262
    D7       -0.08660   0.00000   0.00123  -0.00255  -0.00132  -0.08792
    D8        3.08898  -0.00001   0.00153  -0.00054   0.00100   3.08997
    D9       -1.11072  -0.00034   0.00079   0.00889   0.00968  -1.10104
   D10        3.07931  -0.00040   0.00066   0.00794   0.00861   3.08792
   D11        1.00534  -0.00030   0.00052   0.00920   0.00972   1.01506
   D12        0.97862   0.00040   0.00148   0.00511   0.00659   0.98521
   D13       -1.11453   0.00033   0.00135   0.00416   0.00551  -1.10902
   D14        3.09469   0.00043   0.00121   0.00542   0.00662   3.10131
   D15        3.09694   0.00004   0.00075   0.00625   0.00700   3.10395
   D16        1.00379  -0.00002   0.00062   0.00530   0.00593   1.00972
   D17       -1.07017   0.00008   0.00048   0.00656   0.00704  -1.06313
   D18       -1.59335  -0.00025  -0.00038  -0.01800  -0.01839  -1.61174
   D19        2.65278   0.00041  -0.00036  -0.01781  -0.01818   2.63460
   D20        0.48056   0.00045  -0.00204  -0.00922  -0.01126   0.46929
   D21        2.58394  -0.00057  -0.00017  -0.01650  -0.01667   2.56727
   D22        0.54688   0.00009  -0.00015  -0.01631  -0.01646   0.53042
   D23       -1.62534   0.00014  -0.00183  -0.00772  -0.00955  -1.63488
   D24        0.46989  -0.00020  -0.00033  -0.01398  -0.01431   0.45558
   D25       -1.56717   0.00046  -0.00031  -0.01379  -0.01410  -1.58127
   D26        2.54380   0.00050  -0.00199  -0.00520  -0.00719   2.53661
   D27        1.64060   0.00031  -0.00265   0.06759   0.06493   1.70552
   D28       -2.53101   0.00068  -0.00381   0.07422   0.07042  -2.46060
   D29       -0.52368  -0.00010  -0.00405   0.07170   0.06765  -0.45603
   D30        3.11328  -0.00013  -0.00009  -0.01503  -0.01514   3.09815
   D31        0.95830   0.00007  -0.00104  -0.01262  -0.01366   0.94465
   D32       -1.12468  -0.00020  -0.00133  -0.01525  -0.01659  -1.14127
   D33        1.01831  -0.00008  -0.00112  -0.01350  -0.01463   1.00368
   D34       -1.13666   0.00013  -0.00207  -0.01109  -0.01315  -1.14982
   D35        3.06353  -0.00015  -0.00236  -0.01372  -0.01608   3.04745
   D36       -1.11523  -0.00003  -0.00211  -0.01265  -0.01477  -1.13000
   D37        3.01297   0.00017  -0.00305  -0.01024  -0.01329   2.99969
   D38        0.92999  -0.00010  -0.00335  -0.01287  -0.01622   0.91377
   D39       -2.44869  -0.00017  -0.03533  -0.02035  -0.05568  -2.50437
   D40       -0.23865  -0.00045  -0.03137  -0.02456  -0.05593  -0.29458
   D41        1.74818  -0.00021  -0.03350  -0.02522  -0.05872   1.68946
   D42        0.73755  -0.00033  -0.03656  -0.02178  -0.05835   0.67921
   D43        2.94759  -0.00061  -0.03261  -0.02599  -0.05860   2.88899
   D44       -1.34876  -0.00037  -0.03474  -0.02665  -0.06139  -1.41015
   D45        3.12041  -0.00011  -0.01505   0.01332  -0.00173   3.11868
   D46       -0.06477   0.00007  -0.01391   0.01473   0.00082  -0.06395
   D47       -1.50933  -0.00012   0.01377   0.01799   0.03176  -1.47757
   D48        2.54964   0.00012   0.01104   0.02148   0.03252   2.58215
   D49        0.59125   0.00008   0.01337   0.02409   0.03745   0.62870
   D50        0.53904   0.00000   0.01437   0.01282   0.02719   0.56623
   D51       -1.68517   0.00024   0.01164   0.01631   0.02794  -1.65723
   D52        2.63963   0.00020   0.01396   0.01891   0.03288   2.67250
   D53        2.61966  -0.00047   0.01827   0.01192   0.03019   2.64985
   D54        0.39545  -0.00023   0.01554   0.01541   0.03094   0.42639
   D55       -1.56294  -0.00027   0.01786   0.01801   0.03588  -1.52706
   D56        0.11971   0.00018   0.02716  -0.06472  -0.03754   0.08217
   D57       -1.88821  -0.00001   0.02604  -0.06604  -0.04001  -1.92823
   D58        2.27662   0.00037   0.02425  -0.06274  -0.03849   2.23812
         Item               Value     Threshold  Converged?
 Maximum Force            0.004806     0.000450     NO 
 RMS     Force            0.000610     0.000300     NO 
 Maximum Displacement     0.224725     0.001800     NO 
 RMS     Displacement     0.054842     0.001200     NO 
 Predicted change in Energy=-2.602809D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 14:50:30 2021, MaxMem=  4294967296 cpu:        55.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.105658    1.519907   -0.282801
      2          6           0       -2.732248    0.351704   -1.020482
      3          6           0       -3.831647   -0.274558   -0.163045
      4          1           0       -3.420442   -0.683885    0.753597
      5          1           0       -4.307922   -1.072811   -0.722607
      6          1           0       -4.592729    0.455797    0.087769
      7          7           0       -1.672173   -0.626511   -1.314412
      8          1           0       -3.165397    0.718538   -1.946879
      9          1           0       -1.279623   -0.447525   -2.229090
     10          1           0       -2.064870   -1.556237   -1.351000
     11          8           0       -2.766721    2.651569   -0.235129
     12          1           0       -3.575032    2.648361   -0.752639
     13          8           0       -1.041711    1.427199    0.289688
     14          1           0        4.047651    0.552401    1.789856
     15          6           0        3.826175    0.839803    0.768143
     16          8           0        1.139132    0.102828   -1.533131
     17          1           0        1.670849   -0.824047    1.793308
     18          1           0        3.498867    1.875149    0.760311
     19          1           0        4.755237    0.759151    0.211883
     20          6           0        2.301584    0.238593   -1.196818
     21          1           0        1.391138    0.744433    1.505885
     22          7           0        1.547580   -0.148006    1.053778
     23          6           0        2.753752   -0.088380    0.214911
     24          1           0        4.061254    0.729823   -1.736558
     25          8           0        3.172926    0.628001   -2.084810
     26          1           0        3.151853   -1.099459    0.149692
     27         29           0       -0.121924   -0.571201   -0.006094
     28         17           0       -0.812743   -2.300727    1.310785
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517065   0.000000
     3  C    2.492687   1.528425   0.000000
     4  H    2.767577   2.166429   1.084837   0.000000
     5  H    3.430099   2.144929   1.084968   1.765804   0.000000
     6  H    2.730416   2.168051   1.084238   1.765349   1.753416
     7  N    2.420587   1.472093   2.472416   2.708578   2.737989
     8  H    2.129412   1.086460   2.147602   3.053590   2.452169
     9  H    2.888107   2.051735   3.288052   3.679048   3.439631
    10  H    3.256589   2.048139   2.485043   2.651020   2.379046
    11  O    1.311463   2.430503   3.114720   3.539800   4.060042
    12  H    1.911338   2.461027   2.992813   3.660124   3.792776
    13  O    1.211744   2.393982   3.299195   3.214070   4.235909
    14  H    6.564692   7.342023   8.159719   7.640331   8.875211
    15  C    6.062481   6.815448   7.794303   7.405086   8.487872
    16  O    3.755010   3.913097   5.169933   5.161179   5.631116
    17  H    4.905748   5.356031   5.865724   5.198259   6.491334
    18  H    5.711829   6.657244   7.694821   7.377367   8.475581
    19  H    6.920646   7.599156   8.657004   8.319708   9.293557
    20  C    4.679847   5.038189   6.240876   6.115282   6.755014
    21  H    4.003541   4.851709   5.576841   5.075169   6.383403
    22  N    4.232556   4.782175   5.516590   5.005849   6.188515
    23  C    5.142779   5.640573   6.598863   6.226194   7.191334
    24  H    6.385017   6.841594   8.110648   8.010944   8.620945
    25  O    5.648556   6.006680   7.319279   7.297267   7.791755
    26  H    5.889783   6.172343   7.039001   6.613053   7.510649
    27  Cu   2.895600   2.948649   3.724873   3.386747   4.276398
    28  Cl   4.336865   4.019291   3.923177   3.118451   4.225960
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415720   0.000000
     8  H    2.499220   2.106867   0.000000
     9  H    4.142523   1.011320   2.235059   0.000000
    10  H    3.536723   1.009920   2.596311   1.617682   0.000000
    11  O    2.874018   3.620593   2.612592   3.973880   4.409466
    12  H    2.559166   3.829000   2.306128   4.127144   4.507467
    13  O    3.687021   2.681109   3.164566   3.148878   3.555221
    14  H    8.806963   6.613826   8.125198   6.747713   7.188480
    15  C    8.455077   6.059616   7.501209   6.058861   6.703446
    16  O    5.967088   2.912596   4.367981   2.576359   3.612658
    17  H    6.616591   4.568670   6.305382   5.002674   4.937446
    18  H    8.242621   6.107572   7.285537   6.096335   6.869295
    19  H    9.353710   6.749907   8.209650   6.620722   7.370040
    20  C    7.016330   4.068535   5.539026   3.789642   4.723463
    21  H    6.156381   4.383770   5.717015   4.743814   5.039729
    22  N    6.245090   4.025432   5.653936   4.342812   4.562441
    23  C    7.367705   4.713516   6.353013   4.729719   5.275017
    24  H    8.848428   5.906779   7.229720   5.491239   6.550123
    25  O    8.065677   5.063823   6.340470   4.582878   5.722226
    26  H    7.899443   5.063448   6.899882   5.071647   5.447469
    27  Cu   4.588206   2.029293   3.833119   2.509437   2.560100
    28  Cl   4.835544   3.230058   5.026262   4.022816   3.034335
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959788   0.000000
    13  O    2.179489   2.999233   0.000000
    14  H    7.412336   8.304373   5.377488   0.000000
    15  C    6.910523   7.769268   4.926487   1.084227   0.000000
    16  O    4.841134   5.414078   3.135714   4.438900   3.613750
    17  H    5.990534   6.786659   3.832358   2.746599   2.909431
    18  H    6.391504   7.275089   4.586829   1.763742   1.085879
    19  H    7.769229   8.596092   5.835833   1.741672   1.085857
    20  C    5.695174   6.367015   3.847090   3.473823   2.558692
    21  H    4.894496   5.778297   2.804293   2.678540   2.546127
    22  N    5.302084   6.109334   3.125625   2.698654   2.499870
    23  C    6.179440   6.962716   4.087556   2.136639   1.522393
    24  H    7.250423   7.934843   5.534641   3.530900   2.518111
    25  O    6.541831   7.168784   4.903073   3.972895   2.934440
    26  H    7.017678   7.753150   4.897915   2.494240   2.144278
    27  Cu   4.175362   4.779839   2.219706   4.676886   4.263550
    28  Cl   5.543745   6.031702   3.872014   5.656260   5.628228
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.493854   0.000000
    18  H    3.737558   3.419706   0.000000
    19  H    4.068421   3.810626   1.767679   0.000000
    20  C    1.217715   3.235411   2.818183   2.876775   0.000000
    21  H    3.116213   1.618945   2.505378   3.604417   2.896445
    22  N    2.630940   1.009520   2.826093   3.438137   2.404821
    23  C    2.387301   2.050664   2.169816   2.173536   1.518008
    24  H    2.995547   4.537455   2.803998   2.068549   1.905010
    25  O    2.171744   4.405052   3.123513   2.792080   1.303612
    26  H    2.885902   2.229506   3.056397   2.455431   2.080008
    27  Cu   2.091990   2.552609   4.436455   5.060044   2.819039
    28  Cl   4.204135   2.929444   6.027515   6.447700   4.736586
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012582   0.000000
    23  C    2.053512   1.470410   0.000000
    24  H    4.200377   3.856827   2.487417   0.000000
    25  O    4.010164   3.618656   2.444918   0.959570   0.000000
    26  H    2.887787   2.072758   1.088585   2.780508   2.824458
    27  Cu   2.511240   2.022292   2.924290   4.710217   4.076173
    28  Cl   3.764061   3.204900   4.337661   6.498182   5.999422
                   26         27         28
    26  H    0.000000
    27  Cu   3.319780   0.000000
    28  Cl   4.302232   2.280934   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.024988   -1.410049    0.630938
      2          6           0        2.638421   -0.764415   -0.597208
      3          6           0        3.739874    0.208456   -0.177202
      4          1           0        3.332667    1.019692    0.416893
      5          1           0        4.206752    0.622041   -1.064968
      6          1           0        4.507590   -0.297740    0.397211
      7          7           0        1.569770   -0.065560   -1.329767
      8          1           0        3.067220   -1.543646   -1.221168
      9          1           0        1.171750   -0.677886   -2.029341
     10          1           0        1.956019    0.722730   -1.829117
     11          8           0        2.693866   -2.365596    1.230493
     12          1           0        3.498340   -2.619334    0.772636
     13          8           0        0.964656   -1.046293    1.091047
     14          1           0       -4.119308    0.449653    2.003647
     15          6           0       -3.903395   -0.308745    1.259494
     16          8           0       -1.238161   -0.812663   -1.128348
     17          1           0       -1.751719    1.649232    1.297007
     18          1           0       -3.569298   -1.209218    1.766110
     19          1           0       -4.837006   -0.518355    0.746152
     20          6           0       -2.397202   -0.764957   -0.757970
     21          1           0       -1.463724    0.147127    1.827782
     22          7           0       -1.629372    0.694623    0.992239
     23          6           0       -2.841213    0.221852    0.306647
     24          1           0       -4.157470   -1.463676   -0.963671
     25          8           0       -3.272402   -1.547331   -1.324822
     26          1           0       -3.246471    1.064697   -0.250485
     27         29           0        0.029511    0.536048   -0.153460
     28         17           0        0.718444    2.693416    0.118188
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7355196      0.3552017      0.2931327
 Leave Link  202 at Thu Jul  1 14:50:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.7626541167 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2161
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.50D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.89%
 GePol: Cavity surface area                          =    291.177 Ang**2
 GePol: Cavity volume                                =    304.519 Ang**3
 Leave Link  301 at Thu Jul  1 14:50:30 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.89D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.71D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 14:50:32 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 14:50:32 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999966    0.006051    0.003123   -0.004548 Ang=   0.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04979197455    
 Leave Link  401 at Thu Jul  1 14:50:58 2021, MaxMem=  4294967296 cpu:       356.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14009763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2160.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.49D-15 for   1501    661.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2160.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.00D-12 for   1190   1120.
 E= -2747.58285821432    
 DIIS: error= 1.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58285821432     IErMin= 1 ErrMin= 1.05D-02
 ErrMax= 1.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01
 IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.76D-02 MaxDP=1.47D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.43D-02    CP:  1.86D+00
 E= -2745.36638415486     Delta-E=        2.216474059466 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.45D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.58285821432     IErMin= 1 ErrMin= 1.05D-02
 ErrMax= 8.45D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D+01 BMatP= 1.04D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.994D+00 0.561D-02
 Coeff:      0.994D+00 0.561D-02
 Gap=    -0.085 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 RMSDP=1.46D-01 MaxDP=2.05D+01 DE= 2.22D+00 OVMax= 4.55D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.30D-03    CP:  9.57D-01  1.09D-02
 E= -2747.58922116058     Delta-E=       -2.222837005726 Rises=F Damp=F
 DIIS: error= 1.09D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58922116058     IErMin= 3 ErrMin= 1.09D-03
 ErrMax= 1.09D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-03 BMatP= 1.04D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-01 0.924D-02 0.100D+01
 Coeff:     -0.107D-01 0.924D-02 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.57D-04 MaxDP=7.59D-02 DE=-2.22D+00 OVMax= 4.42D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.24D-04    CP:  9.57D-01  1.86D-02  1.07D+00
 E= -2747.58965954459     Delta-E=       -0.000438384004 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58965954459     IErMin= 4 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-04 BMatP= 2.58D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-02 0.109D-02 0.181D+00 0.824D+00
 Coeff:     -0.619D-02 0.109D-02 0.181D+00 0.824D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=3.85D-02 DE=-4.38D-04 OVMax= 1.90D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.34D-04    CP:  9.54D-01  1.93D-02  1.09D+00  1.11D+00
 E= -2747.58968857583     Delta-E=       -0.000029031244 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58968857583     IErMin= 5 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.82D-05 BMatP= 1.75D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-02-0.570D-03-0.468D-03 0.421D+00 0.582D+00
 Coeff:     -0.210D-02-0.570D-03-0.468D-03 0.421D+00 0.582D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.37D-05 MaxDP=6.36D-03 DE=-2.90D-05 OVMax= 1.01D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.23D-05    CP:  9.54D-01  1.90D-02  1.09D+00  1.11D+00  8.31D-01
 E= -2747.58970942483     Delta-E=       -0.000020848996 Rises=F Damp=F
 DIIS: error= 5.29D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58970942483     IErMin= 6 ErrMin= 5.29D-05
 ErrMax= 5.29D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.43D-06 BMatP= 9.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.521D-03-0.311D-03-0.314D-02 0.153D-01 0.143D+00 0.845D+00
 Coeff:     -0.521D-03-0.311D-03-0.314D-02 0.153D-01 0.143D+00 0.845D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.94D-05 MaxDP=6.45D-03 DE=-2.08D-05 OVMax= 7.49D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.12D-05    CP:  9.54D-01  1.86D-02  1.08D+00  1.06D+00  7.26D-01
                    CP:  1.16D+00
 E= -2747.58971376688     Delta-E=       -0.000004342050 Rises=F Damp=F
 DIIS: error= 4.39D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58971376688     IErMin= 7 ErrMin= 4.39D-05
 ErrMax= 4.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-06 BMatP= 7.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-04-0.361D-04-0.260D-03-0.651D-01-0.476D-01 0.306D+00
 Coeff-Com:  0.807D+00
 Coeff:      0.409D-04-0.361D-04-0.260D-03-0.651D-01-0.476D-01 0.306D+00
 Coeff:      0.807D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=4.49D-03 DE=-4.34D-06 OVMax= 6.49D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  9.54D-01  1.85D-02  1.09D+00  1.04D+00  6.99D-01
                    CP:  1.35D+00  1.41D+00
 E= -2747.58971662889     Delta-E=       -0.000002862016 Rises=F Damp=F
 DIIS: error= 4.03D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58971662889     IErMin= 8 ErrMin= 4.03D-05
 ErrMax= 4.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-06 BMatP= 2.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03 0.574D-04-0.683D-03-0.150D-01-0.359D-01-0.120D+00
 Coeff-Com:  0.186D+00 0.985D+00
 Coeff:      0.139D-03 0.574D-04-0.683D-03-0.150D-01-0.359D-01-0.120D+00
 Coeff:      0.186D+00 0.985D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.76D-05 MaxDP=4.90D-03 DE=-2.86D-06 OVMax= 7.35D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.18D-06    CP:  9.54D-01  1.84D-02  1.09D+00  1.04D+00  7.04D-01
                    CP:  1.50D+00  1.75D+00  2.14D+00
 E= -2747.58971921816     Delta-E=       -0.000002589271 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58971921816     IErMin= 9 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-06 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04 0.298D-04-0.605D-07 0.492D-01 0.360D-01-0.267D+00
 Coeff-Com: -0.656D+00 0.327D-01 0.180D+01
 Coeff:      0.166D-04 0.298D-04-0.605D-07 0.492D-01 0.360D-01-0.267D+00
 Coeff:     -0.656D+00 0.327D-01 0.180D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.75D-05 MaxDP=8.59D-03 DE=-2.59D-06 OVMax= 1.65D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.51D-05    CP:  9.53D-01  1.84D-02  1.10D+00  1.03D+00  6.96D-01
                    CP:  1.78D+00  2.52D+00  3.00D+00  2.78D+00
 E= -2747.58972361942     Delta-E=       -0.000004401259 Rises=F Damp=F
 DIIS: error= 2.40D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58972361942     IErMin=10 ErrMin= 2.40D-05
 ErrMax= 2.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-07 BMatP= 1.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-03-0.328D-04 0.472D-02 0.514D-02 0.198D-01 0.740D-01
 Coeff-Com: -0.263D+00-0.102D+01 0.284D+00 0.190D+01
 Coeff:     -0.114D-03-0.328D-04 0.472D-02 0.514D-02 0.198D-01 0.740D-01
 Coeff:     -0.263D+00-0.102D+01 0.284D+00 0.190D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.49D-02 DE=-4.40D-06 OVMax= 2.61D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.35D-05    CP:  9.52D-01  1.82D-02  1.11D+00  9.92D-01  6.46D-01
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58972744914     Delta-E=       -0.000003829718 Rises=F Damp=F
 DIIS: error= 8.88D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58972744914     IErMin=11 ErrMin= 8.88D-06
 ErrMax= 8.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-07 BMatP= 5.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.381D-04-0.224D-04-0.271D-02-0.487D-02 0.892D-02 0.118D+00
 Coeff-Com:  0.171D+00-0.218D+00-0.659D+00 0.436D+00 0.115D+01
 Coeff:     -0.381D-04-0.224D-04-0.271D-02-0.487D-02 0.892D-02 0.118D+00
 Coeff:      0.171D+00-0.218D+00-0.659D+00 0.436D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.78D-05 MaxDP=5.30D-03 DE=-3.83D-06 OVMax= 1.11D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.01D-05    CP:  9.52D-01  1.83D-02  1.11D+00  9.92D-01  6.52D-01
                    CP:  2.35D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00
 E= -2747.58972804122     Delta-E=       -0.000000592080 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58972804122     IErMin=12 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-08 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.774D-05-0.101D-05-0.315D-02-0.155D-02 0.355D-02 0.439D-01
 Coeff-Com:  0.135D+00 0.108D+00-0.377D+00-0.187D+00 0.491D+00 0.787D+00
 Coeff:      0.774D-05-0.101D-05-0.315D-02-0.155D-02 0.355D-02 0.439D-01
 Coeff:      0.135D+00 0.108D+00-0.377D+00-0.187D+00 0.491D+00 0.787D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.77D-06 MaxDP=1.01D-03 DE=-5.92D-07 OVMax= 2.99D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  9.52D-01  1.83D-02  1.11D+00  9.93D-01  6.51D-01
                    CP:  2.38D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.23D+00
 E= -2747.58972810045     Delta-E=       -0.000000059231 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58972810045     IErMin=13 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-08 BMatP= 4.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-04 0.312D-05-0.128D-02 0.743D-03 0.130D-02-0.126D-03
 Coeff-Com:  0.254D-01 0.736D-01-0.469D-01-0.134D+00-0.138D-01 0.327D+00
 Coeff-Com:  0.768D+00
 Coeff:      0.135D-04 0.312D-05-0.128D-02 0.743D-03 0.130D-02-0.126D-03
 Coeff:      0.254D-01 0.736D-01-0.469D-01-0.134D+00-0.138D-01 0.327D+00
 Coeff:      0.768D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=1.46D-04 DE=-5.92D-08 OVMax= 8.51D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.72D-07    CP:  9.52D-01  1.83D-02  1.11D+00  9.95D-01  6.52D-01
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.26D+00  1.54D+00
 E= -2747.58972811300     Delta-E=       -0.000000012544 Rises=F Damp=F
 DIIS: error= 1.70D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58972811300     IErMin=14 ErrMin= 1.70D-06
 ErrMax= 1.70D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.97D-09 BMatP= 1.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.929D-06 0.572D-06 0.712D-03 0.252D-03-0.497D-03-0.890D-02
 Coeff-Com: -0.370D-01-0.414D-01 0.101D+00 0.711D-01-0.153D+00-0.210D+00
 Coeff-Com:  0.913D-01 0.119D+01
 Coeff:      0.929D-06 0.572D-06 0.712D-03 0.252D-03-0.497D-03-0.890D-02
 Coeff:     -0.370D-01-0.414D-01 0.101D+00 0.711D-01-0.153D+00-0.210D+00
 Coeff:      0.913D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=3.09D-04 DE=-1.25D-08 OVMax= 7.48D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.34D-07    CP:  9.52D-01  1.83D-02  1.11D+00  9.97D-01  6.55D-01
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.26D+00  2.00D+00  1.76D+00
 E= -2747.58972812347     Delta-E=       -0.000000010472 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58972812347     IErMin=15 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-09 BMatP= 4.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.669D-05-0.120D-05 0.958D-03-0.363D-03-0.114D-02-0.395D-02
 Coeff-Com: -0.232D-01-0.436D-01 0.542D-01 0.795D-01-0.325D-01-0.226D+00
 Coeff-Com: -0.407D+00 0.312D+00 0.129D+01
 Coeff:     -0.669D-05-0.120D-05 0.958D-03-0.363D-03-0.114D-02-0.395D-02
 Coeff:     -0.232D-01-0.436D-01 0.542D-01 0.795D-01-0.325D-01-0.226D+00
 Coeff:     -0.407D+00 0.312D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=3.54D-04 DE=-1.05D-08 OVMax= 8.77D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.02D-07    CP:  9.52D-01  1.83D-02  1.11D+00  9.98D-01  6.58D-01
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.26D+00  2.35D+00  2.49D+00  2.03D+00
 E= -2747.58972813387     Delta-E=       -0.000000010398 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58972813387     IErMin=16 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-09 BMatP= 3.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-05-0.159D-06-0.415D-03-0.340D-03-0.300D-03 0.408D-02
 Coeff-Com:  0.319D-01 0.512D-01-0.770D-01-0.945D-01 0.130D+00 0.203D+00
 Coeff-Com: -0.376D-01-0.108D+01-0.102D+00 0.197D+01
 Coeff:     -0.276D-05-0.159D-06-0.415D-03-0.340D-03-0.300D-03 0.408D-02
 Coeff:      0.319D-01 0.512D-01-0.770D-01-0.945D-01 0.130D+00 0.203D+00
 Coeff:     -0.376D-01-0.108D+01-0.102D+00 0.197D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=3.03D-04 DE=-1.04D-08 OVMax= 1.39D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.78D-07    CP:  9.52D-01  1.83D-02  1.11D+00  9.99D-01  6.60D-01
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.26D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58972814435     Delta-E=       -0.000000010486 Rises=F Damp=F
 DIIS: error= 5.50D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58972814435     IErMin=17 ErrMin= 5.50D-07
 ErrMax= 5.50D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.50D-10 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-05 0.168D-06-0.702D-03 0.293D-03 0.667D-03 0.252D-02
 Coeff-Com:  0.228D-01 0.452D-01-0.521D-01-0.861D-01 0.654D-01 0.199D+00
 Coeff-Com:  0.220D+00-0.590D+00-0.753D+00 0.709D+00 0.122D+01
 Coeff:      0.229D-05 0.168D-06-0.702D-03 0.293D-03 0.667D-03 0.252D-02
 Coeff:      0.228D-01 0.452D-01-0.521D-01-0.861D-01 0.654D-01 0.199D+00
 Coeff:      0.220D+00-0.590D+00-0.753D+00 0.709D+00 0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=2.72D-04 DE=-1.05D-08 OVMax= 1.00D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  9.52D-01  1.83D-02  1.11D+00  9.99D-01  6.62D-01
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.27D+00  2.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00
 E= -2747.58972814772     Delta-E=       -0.000000003365 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58972814772     IErMin=18 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-10 BMatP= 6.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05 0.191D-06-0.363D-04 0.960D-04 0.113D-03-0.663D-03
 Coeff-Com: -0.303D-02-0.261D-02 0.921D-02 0.335D-02-0.194D-01-0.852D-02
 Coeff-Com:  0.656D-01 0.155D+00-0.136D+00-0.401D+00 0.281D+00 0.106D+01
 Coeff:      0.130D-05 0.191D-06-0.363D-04 0.960D-04 0.113D-03-0.663D-03
 Coeff:     -0.303D-02-0.261D-02 0.921D-02 0.335D-02-0.194D-01-0.852D-02
 Coeff:      0.656D-01 0.155D+00-0.136D+00-0.401D+00 0.281D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.42D-07 MaxDP=9.42D-05 DE=-3.37D-09 OVMax= 3.36D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  9.52D-01  1.83D-02  1.11D+00  1.00D+00  6.62D-01
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.27D+00  2.47D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.55D+00  1.37D+00
 E= -2747.58972814808     Delta-E=       -0.000000000368 Rises=F Damp=F
 DIIS: error= 9.21D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58972814808     IErMin=19 ErrMin= 9.21D-08
 ErrMax= 9.21D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-06 0.221D-07 0.130D-03-0.949D-04-0.184D-03-0.561D-03
 Coeff-Com: -0.380D-02-0.711D-02 0.939D-02 0.132D-01-0.118D-01-0.321D-01
 Coeff-Com: -0.291D-01 0.112D+00 0.115D+00-0.159D+00-0.186D+00 0.919D-01
 Coeff-Com:  0.109D+01
 Coeff:     -0.238D-06 0.221D-07 0.130D-03-0.949D-04-0.184D-03-0.561D-03
 Coeff:     -0.380D-02-0.711D-02 0.939D-02 0.132D-01-0.118D-01-0.321D-01
 Coeff:     -0.291D-01 0.112D+00 0.115D+00-0.159D+00-0.186D+00 0.919D-01
 Coeff:      0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.71D-07 MaxDP=1.72D-05 DE=-3.68D-10 OVMax= 7.79D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.92D-08    CP:  9.52D-01  1.83D-02  1.11D+00  9.99D-01  6.62D-01
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.27D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.63D+00  1.44D+00  1.42D+00
 E= -2747.58972814813     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 5.85D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58972814813     IErMin=20 ErrMin= 5.85D-08
 ErrMax= 5.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.30D-12 BMatP= 1.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-06-0.552D-07 0.249D-04-0.138D-04-0.279D-04-0.166D-04
 Coeff-Com: -0.344D-03-0.966D-03 0.453D-03 0.220D-02 0.204D-03-0.493D-02
 Coeff-Com: -0.149D-01-0.730D-03 0.374D-01 0.286D-01-0.677D-01-0.127D+00
 Coeff-Com:  0.184D+00 0.963D+00
 Coeff:     -0.203D-06-0.552D-07 0.249D-04-0.138D-04-0.279D-04-0.166D-04
 Coeff:     -0.344D-03-0.966D-03 0.453D-03 0.220D-02 0.204D-03-0.493D-02
 Coeff:     -0.149D-01-0.730D-03 0.374D-01 0.286D-01-0.677D-01-0.127D+00
 Coeff:      0.184D+00 0.963D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.64D-08 MaxDP=4.65D-06 DE=-4.73D-11 OVMax= 1.94D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58972814836     Delta-E=       -0.000000000230 Rises=F Damp=F
 DIIS: error= 4.93D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58972814836     IErMin=20 ErrMin= 4.93D-08
 ErrMax= 4.93D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-12 BMatP= 5.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-07-0.420D-04 0.282D-04 0.593D-04 0.248D-03 0.139D-02
 Coeff-Com:  0.232D-02-0.365D-02-0.409D-02 0.469D-02 0.108D-01 0.591D-02
 Coeff-Com: -0.442D-01-0.312D-01 0.731D-01 0.475D-01-0.853D-01-0.358D+00
 Coeff-Com:  0.331D+00 0.105D+01
 Coeff:      0.245D-07-0.420D-04 0.282D-04 0.593D-04 0.248D-03 0.139D-02
 Coeff:      0.232D-02-0.365D-02-0.409D-02 0.469D-02 0.108D-01 0.591D-02
 Coeff:     -0.442D-01-0.312D-01 0.731D-01 0.475D-01-0.853D-01-0.358D+00
 Coeff:      0.331D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.82D-08 MaxDP=4.39D-06 DE=-2.30D-10 OVMax= 1.77D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.76D-08    CP:  1.00D+00
 E= -2747.58972814839     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 3.95D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58972814839     IErMin=20 ErrMin= 3.95D-08
 ErrMax= 3.95D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-12 BMatP= 2.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-04 0.145D-04 0.298D-04 0.630D-04 0.179D-03 0.274D-03
 Coeff-Com: -0.395D-03-0.713D-03 0.148D-03 0.214D-02 0.588D-02-0.183D-02
 Coeff-Com: -0.149D-01-0.894D-02 0.294D-01 0.469D-01-0.935D-01-0.389D+00
 Coeff-Com:  0.712D-01 0.135D+01
 Coeff:     -0.150D-04 0.145D-04 0.298D-04 0.630D-04 0.179D-03 0.274D-03
 Coeff:     -0.395D-03-0.713D-03 0.148D-03 0.214D-02 0.588D-02-0.183D-02
 Coeff:     -0.149D-01-0.894D-02 0.294D-01 0.469D-01-0.935D-01-0.389D+00
 Coeff:      0.712D-01 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.29D-08 MaxDP=9.60D-06 DE=-2.82D-11 OVMax= 1.70D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.55D-08    CP:  1.00D+00  1.97D+00
 E= -2747.58972814833     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58972814839     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.41D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.808D-05-0.981D-05-0.167D-04-0.608D-04-0.777D-04 0.276D-03
 Coeff-Com:  0.616D-04-0.544D-03-0.393D-03 0.211D-02 0.811D-02-0.252D-03
 Coeff-Com: -0.208D-01-0.125D-02 0.410D-01 0.906D-01-0.205D+00-0.404D+00
 Coeff-Com:  0.163D+00 0.133D+01
 Coeff:     -0.808D-05-0.981D-05-0.167D-04-0.608D-04-0.777D-04 0.276D-03
 Coeff:      0.616D-04-0.544D-03-0.393D-03 0.211D-02 0.811D-02-0.252D-03
 Coeff:     -0.208D-01-0.125D-02 0.410D-01 0.906D-01-0.205D+00-0.404D+00
 Coeff:      0.163D+00 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.18D-08 MaxDP=4.86D-06 DE= 5.55D-11 OVMax= 1.56D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  2.73D+00  1.63D+00
 E= -2747.58972814838     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58972814839     IErMin=20 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.76D-13 BMatP= 8.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-05-0.291D-04 0.142D-03 0.423D-03-0.357D-03-0.640D-03
 Coeff-Com:  0.725D-03 0.953D-03-0.158D-02-0.618D-02 0.237D-02 0.152D-01
 Coeff-Com: -0.832D-02-0.361D-01 0.133D-01 0.282D+00 0.251D-01-0.917D+00
 Coeff-Com: -0.112D+00 0.174D+01
 Coeff:     -0.786D-05-0.291D-04 0.142D-03 0.423D-03-0.357D-03-0.640D-03
 Coeff:      0.725D-03 0.953D-03-0.158D-02-0.618D-02 0.237D-02 0.152D-01
 Coeff:     -0.832D-02-0.361D-01 0.133D-01 0.282D+00 0.251D-01-0.917D+00
 Coeff:     -0.112D+00 0.174D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.47D-08 MaxDP=4.47D-06 DE=-4.18D-11 OVMax= 1.75D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  3.00D+00  2.32D+00  2.56D+00
 E= -2747.58972814833     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.32D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58972814839     IErMin=20 ErrMin= 1.32D-08
 ErrMax= 1.32D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-13 BMatP= 4.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04 0.121D-03 0.194D-03-0.357D-03-0.248D-03 0.634D-03
 Coeff-Com:  0.524D-03-0.199D-02-0.701D-02 0.156D-02 0.175D-01-0.247D-02
 Coeff-Com: -0.381D-01-0.501D-01 0.221D+00 0.263D+00-0.398D+00-0.895D+00
 Coeff-Com:  0.567D+00 0.132D+01
 Coeff:      0.154D-04 0.121D-03 0.194D-03-0.357D-03-0.248D-03 0.634D-03
 Coeff:      0.524D-03-0.199D-02-0.701D-02 0.156D-02 0.175D-01-0.247D-02
 Coeff:     -0.381D-01-0.501D-01 0.221D+00 0.263D+00-0.398D+00-0.895D+00
 Coeff:      0.567D+00 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.24D-08 MaxDP=4.16D-06 DE= 4.46D-11 OVMax= 1.44D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2747.58972814828     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 5.33D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58972814839     IErMin=20 ErrMin= 5.33D-09
 ErrMax= 5.33D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-14 BMatP= 2.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-04-0.108D-03 0.905D-04 0.208D-03-0.211D-03-0.345D-03
 Coeff-Com:  0.822D-04 0.112D-02-0.131D-03-0.241D-02 0.177D-02 0.613D-02
 Coeff-Com: -0.908D-02-0.652D-01 0.318D-01 0.253D+00-0.894D-01-0.531D+00
 Coeff-Com:  0.199D+00 0.121D+01
 Coeff:     -0.370D-04-0.108D-03 0.905D-04 0.208D-03-0.211D-03-0.345D-03
 Coeff:      0.822D-04 0.112D-02-0.131D-03-0.241D-02 0.177D-02 0.613D-02
 Coeff:     -0.908D-02-0.652D-01 0.318D-01 0.253D+00-0.894D-01-0.531D+00
 Coeff:      0.199D+00 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=1.77D-06 DE= 5.28D-11 OVMax= 6.42D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.57D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.68D+00
 E= -2747.58972814837     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 1.78D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58972814839     IErMin=20 ErrMin= 1.78D-09
 ErrMax= 1.78D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-14 BMatP= 5.39D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-04 0.268D-04 0.593D-04-0.113D-03-0.556D-04 0.593D-03
 Coeff-Com:  0.154D-02-0.633D-03-0.433D-02 0.104D-02 0.105D-01 0.102D-01
 Coeff-Com: -0.758D-01-0.586D-01 0.184D+00 0.213D+00-0.326D+00-0.313D+00
 Coeff-Com:  0.398D+00 0.959D+00
 Coeff:     -0.430D-04 0.268D-04 0.593D-04-0.113D-03-0.556D-04 0.593D-03
 Coeff:      0.154D-02-0.633D-03-0.433D-02 0.104D-02 0.105D-01 0.102D-01
 Coeff:     -0.758D-01-0.586D-01 0.184D+00 0.213D+00-0.326D+00-0.313D+00
 Coeff:      0.398D+00 0.959D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.82D-09 MaxDP=4.29D-07 DE=-8.82D-11 OVMax= 2.30D-07

 Error on total polarization charges =  0.01406
 SCF Done:  E(UBHandHLYP) =  -2747.58972815     A.U. after   27 cycles
            NFock= 27  Conv=0.48D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739175733649D+03 PE=-9.652763157108D+03 EE= 2.593235041194D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 14:56:37 2021, MaxMem=  4294967296 cpu:      4727.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16347872D+03


 **** Warning!!: The largest beta MO coefficient is  0.12900317D+03

 Leave Link  801 at Thu Jul  1 14:56:37 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 14:56:41 2021, MaxMem=  4294967296 cpu:        53.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 14:56:41 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 15:02:17 2021, MaxMem=  4294967296 cpu:      4661.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D+01 5.40D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-01 1.91D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-03 7.17D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-05 6.35D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.77D-07 3.57D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-09 5.12D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.24D-11 3.39D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.33D-13 2.71D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 8.11D-15 6.21D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D-13 3.45D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-16 1.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.45 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 15:26:57 2021, MaxMem=  4294967296 cpu:     20720.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul  1 15:27:14 2021, MaxMem=  4294967296 cpu:       230.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 15:27:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 15:31:30 2021, MaxMem=  4294967296 cpu:      3582.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.37501939D+00-2.65254882D+00-7.60088047D-01
 Polarizability= 1.76888951D+02 1.64585746D+00 1.53898026D+02
                -6.93068422D+00 3.09969927D+00 1.35556598D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000031690    0.000017488    0.000041059
      2        6          -0.000013363   -0.000006038   -0.000000446
      3        6          -0.000023163    0.000031661    0.000016470
      4        1          -0.000047622    0.000041300   -0.000039031
      5        1          -0.000019031    0.000017030   -0.000016637
      6        1          -0.000018505    0.000022362   -0.000011138
      7        7          -0.000025604    0.000037598   -0.000043270
      8        1          -0.000002706    0.000015495   -0.000016765
      9        1          -0.000009345   -0.000008760    0.000018114
     10        1          -0.000017786    0.000007876    0.000016068
     11        8          -0.000003640    0.000008003    0.000027533
     12        1           0.000016953   -0.000015175    0.000047874
     13        8          -0.000018484    0.000059665   -0.000054775
     14        1          -0.000010786   -0.000032633   -0.000010400
     15        6          -0.000078669    0.000088198    0.000060628
     16        8          -0.000013192    0.000087378    0.000003006
     17        1          -0.000042121   -0.000004225   -0.000018165
     18        1           0.000020801   -0.000012339    0.000030846
     19        1           0.000005830    0.000099355    0.000284196
     20        6          -0.000018983    0.000116108    0.000077004
     21        1           0.000056204   -0.000032303   -0.000007954
     22        7           0.000079122   -0.000043308    0.000046500
     23        6          -0.000055766   -0.000130288   -0.000096464
     24        1           0.000076244   -0.000049602   -0.000358570
     25        8          -0.000017867   -0.000134569   -0.000013711
     26        1           0.000149810   -0.000022542   -0.000042757
     27       29           0.000007743   -0.000199606    0.000008019
     28       17          -0.000007764    0.000041869    0.000052766
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000358570 RMS     0.000072224
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 15:31:30 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000707726 RMS     0.000151425
 Search for a local minimum.
 Step number   8 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15142D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.95D-04 DEPred=-2.60D-04 R= 7.49D-01
 TightC=F SS=  1.41D+00  RLast= 2.36D-01 DXNew= 4.2426D-01 7.0740D-01
 Trust test= 7.49D-01 RLast= 2.36D-01 DXMaxT set to 4.24D-01
 ITU=  1  0 -1  0  0  0  1  0
     Eigenvalues ---    0.00095   0.00212   0.00254   0.00278   0.00357
     Eigenvalues ---    0.00603   0.00959   0.01316   0.01342   0.02035
     Eigenvalues ---    0.03099   0.03554   0.03807   0.03949   0.04084
     Eigenvalues ---    0.04507   0.04638   0.04737   0.04808   0.04850
     Eigenvalues ---    0.04975   0.05271   0.05476   0.05711   0.05737
     Eigenvalues ---    0.05962   0.06282   0.07433   0.08096   0.08688
     Eigenvalues ---    0.09335   0.09903   0.10402   0.11292   0.13121
     Eigenvalues ---    0.13224   0.13280   0.13696   0.14356   0.14990
     Eigenvalues ---    0.16002   0.16042   0.17234   0.17343   0.17824
     Eigenvalues ---    0.19412   0.20299   0.20974   0.24670   0.25074
     Eigenvalues ---    0.25779   0.28671   0.30129   0.30939   0.33449
     Eigenvalues ---    0.34625   0.36069   0.36144   0.36310   0.36319
     Eigenvalues ---    0.36462   0.36528   0.36868   0.37000   0.37089
     Eigenvalues ---    0.41188   0.46916   0.47363   0.47788   0.47951
     Eigenvalues ---    0.49152   0.53599   0.55768   0.55996   0.75570
     Eigenvalues ---    0.87731   0.90196   1.26914
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-1.04889707D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.9706565798D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.74771    0.25229
 Iteration  1 RMS(Cart)=  0.02580908 RMS(Int)=  0.00020856
 Iteration  2 RMS(Cart)=  0.00049580 RMS(Int)=  0.00000218
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000218
 ITry= 1 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86684   0.00006   0.00009   0.00004   0.00013   2.86697
    R2        2.47831  -0.00002   0.00025   0.00051   0.00076   2.47906
    R3        2.28986  -0.00005  -0.00007  -0.00050  -0.00057   2.28930
    R4        2.88830   0.00002   0.00003  -0.00015  -0.00012   2.88818
    R5        2.78185   0.00014  -0.00002   0.00027   0.00025   2.78210
    R6        2.05311   0.00002   0.00006  -0.00002   0.00004   2.05316
    R7        2.05004  -0.00006  -0.00009  -0.00005  -0.00014   2.04990
    R8        2.05029   0.00001  -0.00006   0.00006   0.00001   2.05030
    R9        2.04891   0.00002   0.00013  -0.00017  -0.00004   2.04888
   R10        1.91112  -0.00002  -0.00010  -0.00002  -0.00012   1.91100
   R11        1.90847   0.00000  -0.00004   0.00005   0.00001   1.90848
   R12        3.83481   0.00014  -0.00102   0.00282   0.00180   3.83661
   R13        1.81374  -0.00003   0.00014  -0.00019  -0.00006   1.81368
   R14        2.04889  -0.00001   0.00001   0.00004   0.00005   2.04894
   R15        2.05201  -0.00001  -0.00037   0.00023  -0.00014   2.05187
   R16        2.05197  -0.00015  -0.00015  -0.00060  -0.00074   2.05123
   R17        2.87691   0.00020   0.00030   0.00112   0.00142   2.87832
   R18        2.30115   0.00000   0.00048  -0.00015   0.00032   2.30147
   R19        1.90772  -0.00002  -0.00011  -0.00005  -0.00016   1.90755
   R20        2.86862   0.00027  -0.00006  -0.00006  -0.00012   2.86850
   R21        2.46347   0.00024  -0.00030   0.00048   0.00019   2.46366
   R22        1.91350  -0.00003  -0.00009  -0.00013  -0.00022   1.91328
   R23        2.77867   0.00008  -0.00032   0.00088   0.00056   2.77923
   R24        3.82158   0.00011  -0.00066   0.00238   0.00172   3.82330
   R25        2.05713   0.00007   0.00022  -0.00019   0.00003   2.05715
   R26        1.81332  -0.00006   0.00009  -0.00013  -0.00004   1.81328
   R27        4.31034   0.00000  -0.00120   0.00065  -0.00055   4.30979
    A1        2.06457  -0.00001  -0.00071  -0.00040  -0.00111   2.06346
    A2        2.13349   0.00005   0.00058   0.00068   0.00127   2.13476
    A3        2.08453  -0.00004   0.00014  -0.00027  -0.00013   2.08440
    A4        1.91753  -0.00002  -0.00016   0.00097   0.00081   1.91833
    A5        1.88742  -0.00001   0.00039   0.00090   0.00129   1.88871
    A6        1.89577   0.00002  -0.00072  -0.00069  -0.00141   1.89436
    A7        1.93662   0.00009   0.00063  -0.00044   0.00019   1.93681
    A8        1.90702  -0.00006   0.00051  -0.00056  -0.00006   1.90696
    A9        1.91900  -0.00002  -0.00068  -0.00017  -0.00084   1.91815
   A10        1.93475   0.00004  -0.00038  -0.00014  -0.00052   1.93423
   A11        1.90487  -0.00001   0.00016  -0.00023  -0.00007   1.90480
   A12        1.93765  -0.00002  -0.00010   0.00069   0.00059   1.93824
   A13        1.90135   0.00000  -0.00011   0.00043   0.00031   1.90166
   A14        1.90157  -0.00001   0.00025  -0.00036  -0.00011   1.90146
   A15        1.88259  -0.00001   0.00019  -0.00040  -0.00021   1.88239
   A16        1.92037  -0.00006  -0.00026  -0.00002  -0.00028   1.92009
   A17        1.91661  -0.00002  -0.00013  -0.00052  -0.00065   1.91596
   A18        1.98589   0.00016  -0.00076   0.00320   0.00245   1.98834
   A19        1.85573   0.00002   0.00023  -0.00035  -0.00012   1.85561
   A20        1.85642  -0.00007  -0.00088   0.00005  -0.00083   1.85559
   A21        1.92357  -0.00004   0.00182  -0.00256  -0.00074   1.92283
   A22        1.98453  -0.00003   0.00010   0.00003   0.00013   1.98466
   A23        1.89770   0.00000   0.00014   0.00016   0.00030   1.89799
   A24        1.86322  -0.00014   0.00018   0.00051   0.00069   1.86392
   A25        1.90152  -0.00012  -0.00045  -0.00103  -0.00148   1.90004
   A26        1.90183  -0.00012  -0.00021  -0.00156  -0.00178   1.90005
   A27        1.94589  -0.00002   0.00039  -0.00127  -0.00088   1.94501
   A28        1.95117   0.00038  -0.00006   0.00323   0.00317   1.95434
   A29        2.11435  -0.00033  -0.00006   0.00144   0.00138   2.11573
   A30        2.07515  -0.00038  -0.00072  -0.00128  -0.00200   2.07315
   A31        2.09293   0.00071   0.00076  -0.00012   0.00064   2.09357
   A32        1.85667   0.00003   0.00043  -0.00126  -0.00083   1.85584
   A33        1.92294   0.00002   0.00032   0.00124   0.00156   1.92451
   A34        1.92260  -0.00015  -0.00083  -0.00085  -0.00169   1.92091
   A35        1.92380  -0.00021   0.00071  -0.00133  -0.00061   1.92319
   A36        1.86596  -0.00010  -0.00131  -0.00320  -0.00451   1.86145
   A37        1.96783   0.00037   0.00062   0.00489   0.00551   1.97334
   A38        2.00034   0.00043   0.00003  -0.00169  -0.00166   1.99868
   A39        1.97714  -0.00051  -0.00020  -0.00420  -0.00440   1.97274
   A40        1.90756   0.00007  -0.00112   0.00169   0.00057   1.90813
   A41        1.87020  -0.00001   0.00037   0.00087   0.00123   1.87143
   A42        1.82686  -0.00014   0.00089   0.00152   0.00240   1.82926
   A43        1.87182   0.00017   0.00013   0.00252   0.00265   1.87447
   A44        1.98587   0.00061   0.00197   0.00183   0.00380   1.98967
   A45        1.69127   0.00016   0.00046   0.00022   0.00068   1.69195
   A46        1.67712   0.00000  -0.00129  -0.00123  -0.00252   1.67460
   A47        3.36839   0.00016  -0.00083  -0.00101  -0.00185   3.36655
   A48        3.15765   0.00026   0.01342  -0.01209   0.00133   3.15898
    D1       -1.33874   0.00011   0.00140   0.00760   0.00900  -1.32974
    D2        2.82840   0.00001   0.00048   0.00699   0.00748   2.83588
    D3        0.74634   0.00003   0.00148   0.00707   0.00855   0.75489
    D4        1.76548   0.00010   0.00199   0.00798   0.00998   1.77546
    D5       -0.35057   0.00001   0.00108   0.00738   0.00845  -0.34211
    D6       -2.43262   0.00002   0.00207   0.00746   0.00953  -2.42310
    D7       -0.08792   0.00003   0.00033   0.00009   0.00042  -0.08750
    D8        3.08997   0.00003  -0.00025  -0.00031  -0.00056   3.08941
    D9       -1.10104  -0.00001  -0.00244   0.00172  -0.00072  -1.10177
   D10        3.08792  -0.00003  -0.00217   0.00142  -0.00075   3.08717
   D11        1.01506  -0.00001  -0.00245   0.00164  -0.00081   1.01425
   D12        0.98521   0.00002  -0.00166   0.00318   0.00152   0.98673
   D13       -1.10902   0.00000  -0.00139   0.00289   0.00150  -1.10752
   D14        3.10131   0.00003  -0.00167   0.00310   0.00143   3.10274
   D15        3.10395   0.00002  -0.00177   0.00232   0.00055   3.10450
   D16        1.00972   0.00000  -0.00150   0.00202   0.00053   1.01025
   D17       -1.06313   0.00002  -0.00178   0.00224   0.00046  -1.06267
   D18       -1.61174  -0.00001   0.00464  -0.01071  -0.00607  -1.61781
   D19        2.63460   0.00001   0.00459  -0.00996  -0.00538   2.62922
   D20        0.46929  -0.00004   0.00284  -0.00854  -0.00570   0.46360
   D21        2.56727  -0.00003   0.00421  -0.01221  -0.00800   2.55927
   D22        0.53042  -0.00001   0.00415  -0.01146  -0.00731   0.52311
   D23       -1.63488  -0.00006   0.00241  -0.01004  -0.00763  -1.64251
   D24        0.45558  -0.00001   0.00361  -0.01110  -0.00749   0.44809
   D25       -1.58127   0.00002   0.00356  -0.01036  -0.00680  -1.58807
   D26        2.53661  -0.00003   0.00181  -0.00893  -0.00712   2.52949
   D27        1.70552   0.00008  -0.01638  -0.00121  -0.01759   1.68793
   D28       -2.46060   0.00005  -0.01777   0.00076  -0.01701  -2.47761
   D29       -0.45603   0.00002  -0.01707  -0.00090  -0.01796  -0.47399
   D30        3.09815  -0.00011   0.00382  -0.00488  -0.00106   3.09709
   D31        0.94465  -0.00003   0.00345  -0.00120   0.00225   0.94689
   D32       -1.14127   0.00004   0.00418  -0.00284   0.00134  -1.13993
   D33        1.00368  -0.00003   0.00369  -0.00360   0.00009   1.00378
   D34       -1.14982   0.00005   0.00332   0.00008   0.00339  -1.14642
   D35        3.04745   0.00012   0.00406  -0.00157   0.00249   3.04994
   D36       -1.13000  -0.00013   0.00373  -0.00297   0.00075  -1.12925
   D37        2.99969  -0.00005   0.00335   0.00071   0.00406   3.00374
   D38        0.91377   0.00002   0.00409  -0.00094   0.00315   0.91692
   D39       -2.50437   0.00031   0.01405   0.02832   0.04237  -2.46200
   D40       -0.29458  -0.00005   0.01411   0.02226   0.03637  -0.25822
   D41        1.68946   0.00008   0.01481   0.02616   0.04097   1.73043
   D42        0.67921   0.00041   0.01472   0.02727   0.04199   0.72120
   D43        2.88899   0.00005   0.01478   0.02121   0.03599   2.92498
   D44       -1.41015   0.00017   0.01549   0.02510   0.04059  -1.36956
   D45        3.11868   0.00016   0.00044   0.00938   0.00981   3.12850
   D46       -0.06395   0.00006  -0.00021   0.01047   0.01026  -0.05369
   D47       -1.47757   0.00014  -0.00801  -0.02508  -0.03309  -1.51066
   D48        2.58215  -0.00005  -0.00820  -0.02055  -0.02874   2.55341
   D49        0.62870   0.00003  -0.00945  -0.02383  -0.03328   0.59542
   D50        0.56623   0.00007  -0.00686  -0.02667  -0.03353   0.53270
   D51       -1.65723  -0.00012  -0.00705  -0.02213  -0.02918  -1.68641
   D52        2.67250  -0.00004  -0.00829  -0.02542  -0.03372   2.63879
   D53        2.64985   0.00005  -0.00762  -0.02842  -0.03604   2.61381
   D54        0.42639  -0.00014  -0.00781  -0.02389  -0.03169   0.39470
   D55       -1.52706  -0.00006  -0.00905  -0.02717  -0.03623  -1.56329
   D56        0.08217   0.00003   0.00947   0.02684   0.03631   0.11848
   D57       -1.92823   0.00011   0.01009   0.03051   0.04060  -1.88763
   D58        2.23812   0.00021   0.00971   0.03133   0.04105   2.27917
         Item               Value     Threshold  Converged?
 Maximum Force            0.000708     0.000450     NO 
 RMS     Force            0.000151     0.000300     YES
 Maximum Displacement     0.113461     0.001800     NO 
 RMS     Displacement     0.025767     0.001200     NO 
 Predicted change in Energy=-4.705675D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 15:31:38 2021, MaxMem=  4294967296 cpu:       100.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.098905    1.519072   -0.272512
      2          6           0       -2.726657    0.357251   -1.019371
      3          6           0       -3.834632   -0.268182   -0.172549
      4          1           0       -3.430910   -0.684450    0.744205
      5          1           0       -4.311244   -1.060889   -0.739663
      6          1           0       -4.593923    0.464154    0.077833
      7          7           0       -1.670385   -0.625105   -1.313845
      8          1           0       -3.152145    0.731875   -1.946228
      9          1           0       -1.276904   -0.446618   -2.228151
     10          1           0       -2.067585   -1.552857   -1.352041
     11          8           0       -2.760596    2.650416   -0.215854
     12          1           0       -3.569272    2.650881   -0.732749
     13          8           0       -1.034511    1.422866    0.297930
     14          1           0        4.033342    0.590216    1.790464
     15          6           0        3.807180    0.870444    0.767757
     16          8           0        1.139410    0.097602   -1.528269
     17          1           0        1.685083   -0.866665    1.777367
     18          1           0        3.449054    1.895441    0.757844
     19          1           0        4.739914    0.819192    0.214937
     20          6           0        2.305159    0.224364   -1.199320
     21          1           0        1.396636    0.705444    1.524182
     22          7           0        1.557760   -0.175814    1.052474
     23          6           0        2.762659   -0.089664    0.213562
     24          1           0        4.068920    0.682705   -1.762425
     25          8           0        3.174440    0.593445   -2.098092
     26          1           0        3.188815   -1.089506    0.152280
     27         29           0       -0.117866   -0.581578   -0.006294
     28         17           0       -0.835675   -2.284131    1.330639
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517135   0.000000
     3  C    2.493395   1.528359   0.000000
     4  H    2.768296   2.165943   1.084762   0.000000
     5  H    3.430579   2.144825   1.084971   1.765944   0.000000
     6  H    2.731430   2.168402   1.084219   1.765203   1.753272
     7  N    2.421880   1.472226   2.472633   2.708974   2.737468
     8  H    2.128454   1.086484   2.147519   3.053214   2.452205
     9  H    2.892083   2.051619   3.286230   3.678478   3.435134
    10  H    3.256242   2.047818   2.482750   2.647080   2.377193
    11  O    1.311862   2.430101   3.110247   3.534453   4.056188
    12  H    1.911750   2.460262   2.984152   3.650338   3.785209
    13  O    1.211443   2.394614   3.304795   3.222215   4.240591
    14  H    6.536291   7.324413   8.154464   7.644245   8.874672
    15  C    6.031974   6.793248   7.783182   7.403255   8.480045
    16  O    3.752891   3.908052   5.168449   5.163678   5.627933
    17  H    4.920601   5.364995   5.884523   5.222453   6.506082
    18  H    5.655364   6.607869   7.654997   7.347784   8.438284
    19  H    6.891799   7.581992   8.651900   8.324868   9.293516
    20  C    4.683057   5.036786   6.244509   6.124191   6.755734
    21  H    4.013590   4.857205   5.585070   5.083834   6.389430
    22  N    4.242574   4.788834   5.530561   5.024000   6.200026
    23  C    5.143842   5.643798   6.610991   6.244650   7.203612
    24  H    6.400110   6.843823   8.117759   8.024946   8.620517
    25  O    5.656651   6.003531   7.319645   7.303583   7.785732
    26  H    5.911440   6.201507   7.078764   6.658469   7.552965
    27  Cu   2.899676   2.951867   3.733659   3.398543   4.283922
    28  Cl   4.316272   4.009397   3.913741   3.104534   4.226352
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.416187   0.000000
     8  H    2.499444   2.106399   0.000000
     9  H    4.141218   1.011257   2.232679   0.000000
    10  H    3.534863   1.009926   2.597947   1.617563   0.000000
    11  O    2.868289   3.622593   2.613102   3.980238   4.408932
    12  H    2.547298   3.830865   2.308486   4.133482   4.506661
    13  O    3.692829   2.682599   3.161975   3.151953   3.555921
    14  H    8.796516   6.606530   8.100257   6.739658   7.189534
    15  C    8.439170   6.047598   7.471085   6.046322   6.699163
    16  O    5.965320   2.909163   4.358261   2.573826   3.611078
    17  H    6.639685   4.568710   6.310251   4.999398   4.934225
    18  H    8.197590   6.070725   7.227843   6.061029   6.839275
    19  H    9.341594   6.746488   8.183084   6.616120   7.377268
    20  C    7.020396   4.066898   5.531510   3.786803   4.722576
    21  H    6.167410   4.385359   5.721525   4.749216   5.037202
    22  N    6.261206   4.027685   5.656794   4.344093   4.563011
    23  C    7.378648   4.719274   6.350160   4.733650   5.284251
    24  H    8.858847   5.903491   7.223571   5.483621   6.543917
    25  O    8.068385   5.056900   6.329922   4.573085   5.713321
    26  H    7.936651   5.096765   6.923074   5.101216   5.487023
    27  Cu   4.597361   2.030246   3.833452   2.509627   2.560434
    28  Cl   4.821517   3.231471   5.019979   4.029407   3.041239
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959759   0.000000
    13  O    2.179500   2.999222   0.000000
    14  H    7.377488   8.271196   5.348280   0.000000
    15  C    6.875425   7.735212   4.895700   1.084254   0.000000
    16  O    4.842452   5.415143   3.133251   4.430745   3.603612
    17  H    6.008898   6.803092   3.850569   2.763511   2.922355
    18  H    6.330705   7.214531   4.531799   1.763891   1.085805
    19  H    7.732827   8.561295   5.806488   1.741827   1.085463
    20  C    5.702176   6.372959   3.851177   3.472647   2.557905
    21  H    4.908485   5.791261   2.815824   2.652622   2.531822
    22  N    5.314549   6.120759   3.137672   2.694427   2.497120
    23  C    6.180516   6.964154   4.088199   2.136233   1.523142
    24  H    7.273655   7.954616   5.553189   3.554270   2.550602
    25  O    6.557332   7.181564   4.913668   3.982284   2.947910
    26  H    7.036905   7.774672   4.916271   2.493659   2.145365
    27  Cu   4.180158   4.784217   2.224992   4.672683   4.255996
    28  Cl   5.517854   6.007035   3.853291   5.672798   5.641301
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.486374   0.000000
    18  H    3.713892   3.432238   0.000000
    19  H    4.064861   3.822996   1.766177   0.000000
    20  C    1.217886   3.230404   2.816290   2.877843   0.000000
    21  H    3.122994   1.618280   2.493148   3.592293   2.911067
    22  N    2.628689   1.009434   2.820266   3.437675   2.406101
    23  C    2.388301   2.051924   2.169798   2.176134   1.517945
    24  H    2.996532   4.540193   2.864736   2.092563   1.907359
    25  O    2.170693   4.401056   3.150710   2.802101   1.303711
    26  H    2.904055   2.225259   3.056852   2.460277   2.081808
    27  Cu   2.087687   2.552126   4.409359   5.060546   2.818493
    28  Cl   4.212716   2.926260   6.012971   6.477855   4.749535
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012465   0.000000
    23  C    2.053275   1.470706   0.000000
    24  H    4.235965   3.868673   2.491464   0.000000
    25  O    4.036582   3.623738   2.445392   0.959548   0.000000
    26  H    2.883724   2.074975   1.088599   2.753436   2.810107
    27  Cu   2.508485   2.023205   2.930485   4.712916   4.073767
    28  Cl   3.736071   3.201704   4.360225   6.513387   6.009797
                   26         27         28
    26  H    0.000000
    27  Cu   3.349220   0.000000
    28  Cl   4.360296   2.280642   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.57D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.017359   -1.408558    0.638492
      2          6           0        2.629491   -0.779281   -0.598845
      3          6           0        3.742174    0.187506   -0.194939
      4          1           0        3.345401    1.007984    0.393359
      5          1           0        4.207519    0.587962   -1.089507
      6          1           0        4.508897   -0.319436    0.380106
      7          7           0        1.563691   -0.078482   -1.333964
      8          1           0        3.047647   -1.568827   -1.217077
      9          1           0        1.161775   -0.692501   -2.029725
     10          1           0        1.954316    0.704534   -1.838195
     11          8           0        2.687086   -2.357855    1.247822
     12          1           0        3.490248   -2.617721    0.791165
     13          8           0        0.958429   -1.039117    1.096505
     14          1           0       -4.098796    0.428768    2.031327
     15          6           0       -3.881586   -0.327432    1.285278
     16          8           0       -1.243364   -0.812220   -1.121127
     17          1           0       -1.760501    1.682653    1.258575
     18          1           0       -3.516808   -1.218380    1.787393
     19          1           0       -4.820420   -0.561376    0.793250
     20          6           0       -2.404712   -0.756958   -0.758550
     21          1           0       -1.464341    0.196420    1.826230
     22          7           0       -1.636263    0.721114    0.977569
     23          6           0       -2.849349    0.224475    0.310676
     24          1           0       -4.171244   -1.436967   -0.993011
     25          8           0       -3.280966   -1.528139   -1.339171
     26          1           0       -3.282738    1.057863   -0.239494
     27         29           0        0.025376    0.540442   -0.162461
     28         17           0        0.745965    2.684584    0.128637
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7353096      0.3546636      0.2936051
 Leave Link  202 at Thu Jul  1 15:31:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.5114960482 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2160
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     133
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    290.829 Ang**2
 GePol: Cavity volume                                =    304.198 Ang**3
 Leave Link  301 at Thu Jul  1 15:31:38 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.87D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.76D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 15:31:39 2021, MaxMem=  4294967296 cpu:        18.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 15:31:39 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000660   -0.000611    0.001632 Ang=   0.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05017601795    
 Leave Link  401 at Thu Jul  1 15:32:05 2021, MaxMem=  4294967296 cpu:       350.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13996800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    648.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.00D-15 for   1694    474.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    305.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.83D-11 for   1820   1819.
 E= -2747.58847382291    
 DIIS: error= 2.57D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58847382291     IErMin= 1 ErrMin= 2.57D-03
 ErrMax= 2.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.11D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.39D-03 MaxDP=2.62D-01              OVMax= 6.19D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.95D-03    CP:  1.02D+00
 E= -2747.58970387007     Delta-E=       -0.001230047156 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58970387007     IErMin= 2 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-05 BMatP= 1.11D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com: -0.314D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.313D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.49D-04 MaxDP=2.51D-02 DE=-1.23D-03 OVMax= 1.45D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.80D-05    CP:  1.02D+00  1.06D+00
 E= -2747.58974887726     Delta-E=       -0.000045007198 Rises=F Damp=F
 DIIS: error= 4.73D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58974887726     IErMin= 3 ErrMin= 4.73D-05
 ErrMax= 4.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 8.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-01 0.203D+00 0.809D+00
 Coeff:     -0.118D-01 0.203D+00 0.809D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.61D-05 MaxDP=6.87D-03 DE=-4.50D-05 OVMax= 5.99D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.66D-05    CP:  1.02D+00  1.09D+00  9.06D-01
 E= -2747.58975296092     Delta-E=       -0.000004083657 Rises=F Damp=F
 DIIS: error= 5.51D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58975296092     IErMin= 3 ErrMin= 4.73D-05
 ErrMax= 5.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-04-0.102D+00 0.448D+00 0.655D+00
 Coeff:     -0.901D-04-0.102D+00 0.448D+00 0.655D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.74D-05 MaxDP=7.72D-03 DE=-4.08D-06 OVMax= 5.91D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.52D-05    CP:  1.02D+00  1.08D+00  1.11D+00  4.96D-01
 E= -2747.58975585473     Delta-E=       -0.000002893809 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58975585473     IErMin= 5 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-03-0.641D-01 0.199D+00 0.348D+00 0.517D+00
 Coeff:      0.497D-03-0.641D-01 0.199D+00 0.348D+00 0.517D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=1.88D-03 DE=-2.89D-06 OVMax= 3.41D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.00D-06    CP:  1.02D+00  1.08D+00  1.12D+00  6.74D-01  7.68D-01
 E= -2747.58975658876     Delta-E=       -0.000000734027 Rises=F Damp=F
 DIIS: error= 2.07D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58975658876     IErMin= 6 ErrMin= 2.07D-05
 ErrMax= 2.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 1.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-04 0.434D-01-0.195D+00-0.277D+00-0.586D-02 0.143D+01
 Coeff:      0.362D-04 0.434D-01-0.195D+00-0.277D+00-0.586D-02 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.69D-03 DE=-7.34D-07 OVMax= 9.71D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.70D-06    CP:  1.02D+00  1.09D+00  1.17D+00  6.53D-01  1.35D+00
                    CP:  2.18D+00
 E= -2747.58975820818     Delta-E=       -0.000001619420 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58975820818     IErMin= 7 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 6.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.429D-03 0.663D-01-0.218D+00-0.362D+00-0.435D+00 0.325D+00
 Coeff-Com:  0.162D+01
 Coeff:     -0.429D-03 0.663D-01-0.218D+00-0.362D+00-0.435D+00 0.325D+00
 Coeff:      0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=5.36D-03 DE=-1.62D-06 OVMax= 1.59D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.02D+00  1.10D+00  1.22D+00  6.86D-01  2.20D+00
                    CP:  3.00D+00  2.54D+00
 E= -2747.58976022727     Delta-E=       -0.000002019090 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58976022727     IErMin= 8 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 4.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-03 0.458D-02 0.328D-01 0.167D-01-0.277D+00-0.109D+01
 Coeff-Com:  0.107D+01 0.125D+01
 Coeff:     -0.313D-03 0.458D-02 0.328D-01 0.167D-01-0.277D+00-0.109D+01
 Coeff:      0.107D+01 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.51D-05 MaxDP=7.08D-03 DE=-2.02D-06 OVMax= 1.82D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  1.02D+00  1.10D+00  1.29D+00  6.86D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.72D+00
 E= -2747.58976160542     Delta-E=       -0.000001378154 Rises=F Damp=F
 DIIS: error= 5.81D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58976160542     IErMin= 9 ErrMin= 5.81D-06
 ErrMax= 5.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-08 BMatP= 2.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-04-0.326D-01 0.124D+00 0.196D+00 0.105D+00-0.625D+00
 Coeff-Com: -0.420D+00 0.531D+00 0.112D+01
 Coeff:      0.907D-04-0.326D-01 0.124D+00 0.196D+00 0.105D+00-0.625D+00
 Coeff:     -0.420D+00 0.531D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.77D-05 MaxDP=4.56D-03 DE=-1.38D-06 OVMax= 1.16D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  1.02D+00  1.11D+00  1.34D+00  7.04D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00
 E= -2747.58976195526     Delta-E=       -0.000000349843 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58976195526     IErMin=10 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 7.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.849D-04-0.132D-01 0.416D-01 0.719D-01 0.858D-01-0.677D-01
 Coeff-Com: -0.325D+00 0.110D-02 0.426D+00 0.780D+00
 Coeff:      0.849D-04-0.132D-01 0.416D-01 0.719D-01 0.858D-01-0.677D-01
 Coeff:     -0.325D+00 0.110D-02 0.426D+00 0.780D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.77D-06 MaxDP=9.34D-04 DE=-3.50D-07 OVMax= 1.76D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.83D-07    CP:  1.02D+00  1.11D+00  1.35D+00  7.00D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00  1.22D+00
 E= -2747.58976197449     Delta-E=       -0.000000019232 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58976197449     IErMin=11 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-05 0.359D-02-0.160D-01-0.239D-01 0.321D-02 0.112D+00
 Coeff-Com:  0.112D-01-0.119D+00-0.131D+00 0.202D+00 0.958D+00
 Coeff:      0.207D-05 0.359D-02-0.160D-01-0.239D-01 0.321D-02 0.112D+00
 Coeff:      0.112D-01-0.119D+00-0.131D+00 0.202D+00 0.958D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=2.57D-04 DE=-1.92D-08 OVMax= 6.20D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.53D-07    CP:  1.02D+00  1.11D+00  1.35D+00  7.02D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  1.29D+00
                    CP:  1.50D+00
 E= -2747.58976197984     Delta-E=       -0.000000005342 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58976197984     IErMin=12 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 3.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-04 0.352D-02-0.122D-01-0.201D-01-0.148D-01 0.388D-01
 Coeff-Com:  0.672D-01-0.296D-01-0.113D+00-0.102D+00 0.244D+00 0.939D+00
 Coeff:     -0.163D-04 0.352D-02-0.122D-01-0.201D-01-0.148D-01 0.388D-01
 Coeff:      0.672D-01-0.296D-01-0.113D+00-0.102D+00 0.244D+00 0.939D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.30D-07 MaxDP=9.24D-05 DE=-5.34D-09 OVMax= 3.14D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  1.02D+00  1.11D+00  1.35D+00  7.03D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00  1.31D+00
                    CP:  1.74D+00  1.42D+00
 E= -2747.58976198297     Delta-E=       -0.000000003137 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58976198297     IErMin=13 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.628D-05-0.614D-02 0.254D-01 0.392D-01 0.581D-02-0.153D+00
 Coeff-Com: -0.535D-01 0.157D+00 0.218D+00-0.175D+00-0.125D+01-0.539D+00
 Coeff-Com:  0.273D+01
 Coeff:      0.628D-05-0.614D-02 0.254D-01 0.392D-01 0.581D-02-0.153D+00
 Coeff:     -0.535D-01 0.157D+00 0.218D+00-0.175D+00-0.125D+01-0.539D+00
 Coeff:      0.273D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.87D-04 DE=-3.14D-09 OVMax= 1.00D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.37D-07    CP:  1.02D+00  1.11D+00  1.35D+00  7.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00  1.34D+00
                    CP:  2.30D+00  2.68D+00  3.00D+00
 E= -2747.58976198998     Delta-E=       -0.000000007004 Rises=F Damp=F
 DIIS: error= 7.13D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58976198998     IErMin=14 ErrMin= 7.13D-07
 ErrMax= 7.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04-0.334D-02 0.121D-01 0.200D-01 0.994D-02-0.462D-01
 Coeff-Com: -0.554D-01 0.439D-01 0.107D+00 0.359D-01-0.379D+00-0.698D+00
 Coeff-Com:  0.466D+00 0.149D+01
 Coeff:      0.118D-04-0.334D-02 0.121D-01 0.200D-01 0.994D-02-0.462D-01
 Coeff:     -0.554D-01 0.439D-01 0.107D+00 0.359D-01-0.379D+00-0.698D+00
 Coeff:      0.466D+00 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.17D-04 DE=-7.00D-09 OVMax= 8.82D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  1.02D+00  1.11D+00  1.35D+00  7.10D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.37D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2747.58976199253     Delta-E=       -0.000000002548 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58976199253     IErMin=15 ErrMin= 1.84D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 4.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-05 0.445D-04-0.972D-03-0.810D-03 0.219D-02 0.179D-01
 Coeff-Com: -0.114D-01-0.189D-01-0.603D-02 0.573D-01 0.141D+00-0.165D+00
 Coeff-Com: -0.470D+00 0.629D+00 0.826D+00
 Coeff:      0.371D-05 0.445D-04-0.972D-03-0.810D-03 0.219D-02 0.179D-01
 Coeff:     -0.114D-01-0.189D-01-0.603D-02 0.573D-01 0.141D+00-0.165D+00
 Coeff:     -0.470D+00 0.629D+00 0.826D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.44D-07 MaxDP=3.30D-05 DE=-2.55D-09 OVMax= 2.47D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.87D-08    CP:  1.02D+00  1.11D+00  1.36D+00  7.11D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.37D+00
                    CP:  2.72D+00  3.00D+00  3.00D+00  2.48D+00  1.28D+00
 E= -2747.58976199283     Delta-E=       -0.000000000306 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58976199283     IErMin=16 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-05 0.774D-03-0.313D-02-0.480D-02-0.165D-02 0.182D-01
 Coeff-Com:  0.777D-02-0.179D-01-0.265D-01 0.158D-01 0.145D+00 0.901D-01
 Coeff-Com: -0.306D+00-0.731D-01 0.364D+00 0.792D+00
 Coeff:     -0.114D-05 0.774D-03-0.313D-02-0.480D-02-0.165D-02 0.182D-01
 Coeff:      0.777D-02-0.179D-01-0.265D-01 0.158D-01 0.145D+00 0.901D-01
 Coeff:     -0.306D+00-0.731D-01 0.364D+00 0.792D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.95D-08 MaxDP=1.42D-05 DE=-3.06D-10 OVMax= 6.22D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.39D-08    CP:  1.02D+00  1.11D+00  1.36D+00  7.11D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.37D+00
                    CP:  2.72D+00  3.00D+00  3.00D+00  2.58D+00  1.35D+00
                    CP:  1.31D+00
 E= -2747.58976199288     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 4.87D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58976199288     IErMin=17 ErrMin= 4.87D-08
 ErrMax= 4.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-12 BMatP= 2.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.850D-06 0.269D-03-0.100D-02-0.159D-02-0.102D-02 0.428D-02
 Coeff-Com:  0.429D-02-0.398D-02-0.870D-02-0.124D-02 0.345D-01 0.528D-01
 Coeff-Com: -0.523D-01-0.104D+00 0.281D-01 0.284D+00 0.765D+00
 Coeff:     -0.850D-06 0.269D-03-0.100D-02-0.159D-02-0.102D-02 0.428D-02
 Coeff:      0.429D-02-0.398D-02-0.870D-02-0.124D-02 0.345D-01 0.528D-01
 Coeff:     -0.523D-01-0.104D+00 0.281D-01 0.284D+00 0.765D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=4.16D-06 DE=-4.46D-11 OVMax= 1.47D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.02D+00  1.11D+00  1.36D+00  7.11D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.37D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  2.60D+00  1.35D+00
                    CP:  1.42D+00  1.21D+00
 E= -2747.58976199287     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 4.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58976199288     IErMin=18 ErrMin= 4.36D-08
 ErrMax= 4.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 4.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-06-0.213D-03 0.866D-03 0.135D-02 0.275D-03-0.504D-02
 Coeff-Com: -0.193D-02 0.516D-02 0.702D-02-0.503D-02-0.414D-01-0.227D-01
 Coeff-Com:  0.923D-01 0.117D-01-0.119D+00-0.242D+00 0.867D-01 0.123D+01
 Coeff:      0.266D-06-0.213D-03 0.866D-03 0.135D-02 0.275D-03-0.504D-02
 Coeff:     -0.193D-02 0.516D-02 0.702D-02-0.503D-02-0.414D-01-0.227D-01
 Coeff:      0.923D-01 0.117D-01-0.119D+00-0.242D+00 0.867D-01 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.14D-08 MaxDP=5.80D-06 DE= 1.00D-11 OVMax= 1.39D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.02D+00  1.11D+00  1.35D+00  7.11D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.37D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  2.60D+00  1.36D+00
                    CP:  1.47D+00  1.43D+00  1.82D+00
 E= -2747.58976199286     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 3.72D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58976199288     IErMin=19 ErrMin= 3.72D-08
 ErrMax= 3.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 1.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-06-0.118D-03 0.449D-03 0.712D-03 0.341D-03-0.203D-02
 Coeff-Com: -0.174D-02 0.208D-02 0.373D-02-0.148D-03-0.169D-01-0.217D-01
 Coeff-Com:  0.300D-01 0.371D-01-0.226D-01-0.125D+00-0.264D+00 0.139D+00
 Coeff-Com:  0.124D+01
 Coeff:      0.333D-06-0.118D-03 0.449D-03 0.712D-03 0.341D-03-0.203D-02
 Coeff:     -0.174D-02 0.208D-02 0.373D-02-0.148D-03-0.169D-01-0.217D-01
 Coeff:      0.300D-01 0.371D-01-0.226D-01-0.125D+00-0.264D+00 0.139D+00
 Coeff:      0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.04D-08 MaxDP=3.56D-06 DE= 6.37D-12 OVMax= 1.30D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.92D-09    CP:  1.02D+00  1.11D+00  1.35D+00  7.11D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.37D+00
                    CP:  2.70D+00  3.00D+00  3.00D+00  2.60D+00  1.36D+00
                    CP:  1.50D+00  1.54D+00  2.30D+00  1.60D+00
 E= -2747.58976199288     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 3.01D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58976199288     IErMin=20 ErrMin= 3.01D-08
 ErrMax= 3.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-06 0.157D-03-0.641D-03-0.101D-02-0.123D-03 0.371D-02
 Coeff-Com:  0.137D-02-0.385D-02-0.518D-02 0.415D-02 0.308D-01 0.151D-01
 Coeff-Com: -0.704D-01-0.416D-02 0.955D-01 0.182D+00-0.133D+00-0.996D+00
 Coeff-Com:  0.203D+00 0.168D+01
 Coeff:     -0.170D-06 0.157D-03-0.641D-03-0.101D-02-0.123D-03 0.371D-02
 Coeff:      0.137D-02-0.385D-02-0.518D-02 0.415D-02 0.308D-01 0.151D-01
 Coeff:     -0.704D-01-0.416D-02 0.955D-01 0.182D+00-0.133D+00-0.996D+00
 Coeff:      0.203D+00 0.168D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.43D-08 MaxDP=5.40D-06 DE=-1.73D-11 OVMax= 2.00D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58976199280     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58976199288     IErMin=20 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 6.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.298D-04-0.104D-03-0.188D-03-0.248D-04 0.204D-03 0.723D-03
 Coeff-Com: -0.473D-03-0.918D-03-0.550D-03 0.338D-02 0.960D-02-0.350D-02
 Coeff-Com: -0.217D-01-0.228D-02 0.418D-01 0.166D+00 0.840D-01-0.801D+00
 Coeff-Com: -0.166D+00 0.169D+01
 Coeff:      0.298D-04-0.104D-03-0.188D-03-0.248D-04 0.204D-03 0.723D-03
 Coeff:     -0.473D-03-0.918D-03-0.550D-03 0.338D-02 0.960D-02-0.350D-02
 Coeff:     -0.217D-01-0.228D-02 0.418D-01 0.166D+00 0.840D-01-0.801D+00
 Coeff:     -0.166D+00 0.169D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.64D-08 MaxDP=4.76D-06 DE= 7.46D-11 OVMax= 1.71D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.00D+00
 E= -2747.58976199280     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 9.35D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58976199288     IErMin=20 ErrMin= 9.35D-09
 ErrMax= 9.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-14 BMatP= 3.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04 0.257D-04-0.144D-03-0.283D-03 0.233D-03 0.441D-03
 Coeff-Com:  0.119D-03-0.113D-02-0.377D-02 0.108D-02 0.117D-01-0.574D-02
 Coeff-Com: -0.233D-01-0.386D-01 0.752D-01 0.318D+00-0.154D+00-0.631D+00
 Coeff-Com:  0.517D-01 0.140D+01
 Coeff:      0.133D-04 0.257D-04-0.144D-03-0.283D-03 0.233D-03 0.441D-03
 Coeff:      0.119D-03-0.113D-02-0.377D-02 0.108D-02 0.117D-01-0.574D-02
 Coeff:     -0.233D-01-0.386D-01 0.752D-01 0.318D+00-0.154D+00-0.631D+00
 Coeff:      0.517D-01 0.140D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.39D-08 MaxDP=2.21D-06 DE= 5.46D-12 OVMax= 1.05D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.95D-09    CP:  1.00D+00  1.55D+00
 E= -2747.58976199270     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 3.86D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58976199288     IErMin=20 ErrMin= 3.86D-09
 ErrMax= 3.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-14 BMatP= 9.88D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.517D-04 0.659D-04-0.609D-04 0.550D-04 0.677D-05
 Coeff-Com:  0.540D-04-0.323D-03-0.197D-02 0.666D-03 0.486D-02-0.573D-03
 Coeff-Com: -0.151D-01-0.340D-01 0.759D-02 0.214D+00-0.436D-01-0.484D+00
 Coeff-Com:  0.208D+00 0.115D+01
 Coeff:      0.106D-04-0.517D-04 0.659D-04-0.609D-04 0.550D-04 0.677D-05
 Coeff:      0.540D-04-0.323D-03-0.197D-02 0.666D-03 0.486D-02-0.573D-03
 Coeff:     -0.151D-01-0.340D-01 0.759D-02 0.214D+00-0.436D-01-0.484D+00
 Coeff:      0.208D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=1.92D-06 DE= 9.55D-11 OVMax= 3.75D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.32D-09    CP:  1.00D+00  1.81D+00  1.17D+00
 E= -2747.58976199281     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 1.96D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58976199288     IErMin=20 ErrMin= 1.96D-09
 ErrMax= 1.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-15 BMatP= 2.64D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04 0.602D-04-0.590D-04-0.610D-04-0.133D-04 0.219D-03
 Coeff-Com:  0.700D-03-0.925D-03-0.232D-02 0.285D-02 0.533D-02 0.422D-02
 Coeff-Com: -0.294D-01-0.773D-01 0.114D+00 0.141D+00-0.170D+00-0.312D+00
 Coeff-Com:  0.406D+00 0.919D+00
 Coeff:      0.115D-04 0.602D-04-0.590D-04-0.610D-04-0.133D-04 0.219D-03
 Coeff:      0.700D-03-0.925D-03-0.232D-02 0.285D-02 0.533D-02 0.422D-02
 Coeff:     -0.294D-01-0.773D-01 0.114D+00 0.141D+00-0.170D+00-0.312D+00
 Coeff:      0.406D+00 0.919D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.87D-09 MaxDP=7.03D-07 DE=-1.04D-10 OVMax= 1.30D-07

 Error on total polarization charges =  0.01406
 SCF Done:  E(UBHandHLYP) =  -2747.58976199     A.U. after   24 cycles
            NFock= 24  Conv=0.59D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739172234413D+03 PE=-9.652282997816D+03 EE= 2.593009505362D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 15:37:15 2021, MaxMem=  4294967296 cpu:      4326.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14846764D+03


 **** Warning!!: The largest beta MO coefficient is  0.14882268D+03

 Leave Link  801 at Thu Jul  1 15:37:15 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 15:37:17 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 15:37:17 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 15:42:52 2021, MaxMem=  4294967296 cpu:      4645.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D+01 5.39D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-01 1.88D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.04D-03 7.06D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-05 6.01D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-07 3.43D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-09 5.10D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-11 3.46D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.39D-13 2.64D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.16D-15 4.23D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.96D-15 5.79D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-15 2.68D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.48D-15
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 16:06:49 2021, MaxMem=  4294967296 cpu:     20117.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul  1 16:07:07 2021, MaxMem=  4294967296 cpu:       247.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 16:07:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 16:11:17 2021, MaxMem=  4294967296 cpu:      3502.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.45069437D+00-2.62940052D+00-8.15265426D-01
 Polarizability= 1.76948295D+02 1.72836965D+00 1.53563075D+02
                -6.79580172D+00 3.22134754D+00 1.35774553D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000013699    0.000005059   -0.000017677
      2        6           0.000018874    0.000029968   -0.000021579
      3        6          -0.000005074   -0.000002967   -0.000000648
      4        1           0.000019237    0.000003860    0.000012444
      5        1          -0.000003998    0.000012504    0.000007668
      6        1           0.000005328    0.000006266    0.000012686
      7        7          -0.000001668    0.000010363    0.000009170
      8        1          -0.000005427    0.000024445    0.000029124
      9        1          -0.000002436   -0.000004845   -0.000000407
     10        1          -0.000001324    0.000009925   -0.000002809
     11        8           0.000010671   -0.000000320    0.000021479
     12        1           0.000001664    0.000028537   -0.000020831
     13        8           0.000044953   -0.000029514   -0.000003888
     14        1          -0.000007831   -0.000023200   -0.000011459
     15        6           0.000036810   -0.000003247    0.000015348
     16        8          -0.000024605   -0.000036557    0.000033574
     17        1          -0.000001148   -0.000000859    0.000009623
     18        1           0.000013123   -0.000019645   -0.000001615
     19        1           0.000024594   -0.000023659   -0.000128525
     20        6          -0.000050436   -0.000003640   -0.000007665
     21        1          -0.000004167   -0.000000420   -0.000014829
     22        7          -0.000048475   -0.000032592   -0.000055380
     23        6           0.000033929   -0.000022021    0.000005953
     24        1          -0.000070942    0.000005926    0.000130402
     25        8           0.000001046    0.000001274    0.000000321
     26        1           0.000031995   -0.000012662   -0.000014704
     27       29           0.000008203    0.000099275    0.000023861
     28       17          -0.000009196   -0.000021253   -0.000009636
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000130402 RMS     0.000030698
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 16:11:17 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000314795 RMS     0.000068741
 Search for a local minimum.
 Step number   9 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68741D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.38D-05 DEPred=-4.71D-05 R= 7.19D-01
 TightC=F SS=  1.41D+00  RLast= 1.62D-01 DXNew= 7.1352D-01 4.8528D-01
 Trust test= 7.19D-01 RLast= 1.62D-01 DXMaxT set to 4.85D-01
 ITU=  1  1  0 -1  0  0  0  1  0
     Eigenvalues ---    0.00198   0.00250   0.00285   0.00302   0.00461
     Eigenvalues ---    0.00801   0.01030   0.01375   0.01386   0.02099
     Eigenvalues ---    0.03110   0.03509   0.03837   0.03942   0.04124
     Eigenvalues ---    0.04569   0.04635   0.04754   0.04811   0.04881
     Eigenvalues ---    0.04998   0.05303   0.05518   0.05752   0.05803
     Eigenvalues ---    0.06093   0.06402   0.07677   0.08098   0.08719
     Eigenvalues ---    0.09433   0.09914   0.10389   0.11475   0.13161
     Eigenvalues ---    0.13245   0.13300   0.13750   0.14608   0.15158
     Eigenvalues ---    0.16049   0.16125   0.17290   0.17395   0.17851
     Eigenvalues ---    0.19570   0.20311   0.21013   0.24669   0.25144
     Eigenvalues ---    0.25868   0.28827   0.30254   0.31073   0.33600
     Eigenvalues ---    0.34733   0.36143   0.36202   0.36314   0.36350
     Eigenvalues ---    0.36474   0.36599   0.36878   0.37050   0.37095
     Eigenvalues ---    0.41420   0.46951   0.47369   0.47790   0.47997
     Eigenvalues ---    0.49250   0.53649   0.55829   0.56084   0.75450
     Eigenvalues ---    0.87703   0.90343   1.28589
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7
 RFO step:  Lambda=-1.11513331D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.1650163097D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.85435    0.16336   -0.01771
 Iteration  1 RMS(Cart)=  0.00556336 RMS(Int)=  0.00000770
 Iteration  2 RMS(Cart)=  0.00001435 RMS(Int)=  0.00000035
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000035
 ITry= 1 IFail=0 DXMaxC= 3.09D-02 DCOld= 1.00D+10 DXMaxT= 4.85D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86697  -0.00004  -0.00003  -0.00002  -0.00004   2.86693
    R2        2.47906   0.00001  -0.00013   0.00003  -0.00010   2.47896
    R3        2.28930   0.00003   0.00009   0.00000   0.00009   2.28938
    R4        2.88818   0.00000   0.00002   0.00001   0.00003   2.88821
    R5        2.78210  -0.00007  -0.00004  -0.00004  -0.00008   2.78203
    R6        2.05316  -0.00001  -0.00001  -0.00003  -0.00004   2.05312
    R7        2.04990   0.00002   0.00003   0.00002   0.00005   2.04995
    R8        2.05030   0.00000   0.00000   0.00000   0.00000   2.05030
    R9        2.04888  -0.00001   0.00000   0.00000  -0.00001   2.04887
   R10        1.91100   0.00000   0.00002  -0.00002   0.00000   1.91100
   R11        1.90848   0.00000   0.00000  -0.00001  -0.00001   1.90847
   R12        3.83661  -0.00002  -0.00019   0.00016  -0.00003   3.83658
   R13        1.81368   0.00002   0.00000   0.00003   0.00003   1.81371
   R14        2.04894  -0.00001  -0.00001  -0.00003  -0.00003   2.04891
   R15        2.05187  -0.00001   0.00005  -0.00006  -0.00001   2.05186
   R16        2.05123   0.00008   0.00012   0.00009   0.00021   2.05143
   R17        2.87832  -0.00001  -0.00023   0.00014  -0.00009   2.87824
   R18        2.30147   0.00001  -0.00008  -0.00001  -0.00009   2.30138
   R19        1.90755   0.00001   0.00003  -0.00001   0.00003   1.90758
   R20        2.86850  -0.00012   0.00002  -0.00004  -0.00002   2.86848
   R21        2.46366  -0.00014  -0.00001  -0.00009  -0.00009   2.46356
   R22        1.91328   0.00000   0.00004   0.00000   0.00003   1.91332
   R23        2.77923  -0.00006  -0.00006   0.00005  -0.00001   2.77922
   R24        3.82330  -0.00006  -0.00020   0.00007  -0.00014   3.82317
   R25        2.05715   0.00002  -0.00002   0.00008   0.00006   2.05721
   R26        1.81328  -0.00002   0.00000  -0.00003  -0.00003   1.81325
   R27        4.30979   0.00001   0.00016  -0.00021  -0.00005   4.30974
    A1        2.06346   0.00002   0.00021  -0.00003   0.00018   2.06364
    A2        2.13476  -0.00005  -0.00023   0.00001  -0.00021   2.13455
    A3        2.08440   0.00003   0.00001   0.00002   0.00003   2.08442
    A4        1.91833   0.00006  -0.00011  -0.00022  -0.00033   1.91801
    A5        1.88871  -0.00006  -0.00021   0.00011  -0.00011   1.88860
    A6        1.89436  -0.00001   0.00026   0.00000   0.00026   1.89462
    A7        1.93681  -0.00003  -0.00007  -0.00012  -0.00019   1.93662
    A8        1.90696   0.00000  -0.00003   0.00012   0.00009   1.90705
    A9        1.91815   0.00004   0.00017   0.00011   0.00028   1.91844
   A10        1.93423  -0.00003   0.00010  -0.00018  -0.00008   1.93415
   A11        1.90480   0.00000   0.00000   0.00006   0.00006   1.90486
   A12        1.93824   0.00001  -0.00008   0.00001  -0.00007   1.93817
   A13        1.90166   0.00001  -0.00004   0.00006   0.00002   1.90168
   A14        1.90146   0.00001   0.00000  -0.00003  -0.00003   1.90143
   A15        1.88239   0.00000   0.00002   0.00009   0.00011   1.88250
   A16        1.92009   0.00000   0.00006   0.00006   0.00012   1.92021
   A17        1.91596   0.00005   0.00010   0.00005   0.00015   1.91612
   A18        1.98834  -0.00009  -0.00030  -0.00004  -0.00034   1.98800
   A19        1.85561  -0.00002   0.00000   0.00008   0.00008   1.85569
   A20        1.85559   0.00004   0.00018  -0.00014   0.00004   1.85563
   A21        1.92283   0.00001  -0.00002   0.00000  -0.00003   1.92280
   A22        1.98466   0.00001  -0.00003   0.00003   0.00001   1.98467
   A23        1.89799   0.00000  -0.00005   0.00010   0.00005   1.89804
   A24        1.86392   0.00006  -0.00011   0.00019   0.00007   1.86399
   A25        1.90004   0.00000   0.00025  -0.00011   0.00014   1.90018
   A26        1.90005   0.00002   0.00027  -0.00020   0.00007   1.90012
   A27        1.94501   0.00002   0.00010   0.00008   0.00018   1.94520
   A28        1.95434  -0.00010  -0.00046  -0.00005  -0.00051   1.95383
   A29        2.11573   0.00005  -0.00020   0.00016  -0.00004   2.11570
   A30        2.07315   0.00016   0.00034   0.00003   0.00038   2.07353
   A31        2.09357  -0.00021  -0.00015  -0.00021  -0.00035   2.09322
   A32        1.85584  -0.00003   0.00009  -0.00004   0.00005   1.85589
   A33        1.92451   0.00012  -0.00025   0.00038   0.00013   1.92464
   A34        1.92091   0.00012   0.00031   0.00024   0.00055   1.92146
   A35        1.92319   0.00004   0.00004  -0.00023  -0.00019   1.92300
   A36        1.86145   0.00009   0.00075  -0.00084  -0.00009   1.86135
   A37        1.97334  -0.00031  -0.00085   0.00042  -0.00043   1.97291
   A38        1.99868  -0.00002   0.00024  -0.00003   0.00021   1.99890
   A39        1.97274   0.00022   0.00065   0.00004   0.00069   1.97343
   A40        1.90813  -0.00009   0.00000  -0.00035  -0.00035   1.90778
   A41        1.87143  -0.00022  -0.00021  -0.00021  -0.00042   1.87102
   A42        1.82926   0.00007  -0.00041   0.00001  -0.00040   1.82886
   A43        1.87447   0.00003  -0.00039   0.00058   0.00019   1.87466
   A44        1.98967  -0.00026  -0.00069  -0.00046  -0.00115   1.98852
   A45        1.69195   0.00001  -0.00013  -0.00007  -0.00020   1.69174
   A46        1.67460   0.00005   0.00046   0.00009   0.00055   1.67515
   A47        3.36655   0.00007   0.00033   0.00002   0.00035   3.36689
   A48        3.15898  -0.00017  -0.00114   0.00037  -0.00077   3.15821
    D1       -1.32974  -0.00004  -0.00141  -0.00101  -0.00242  -1.33216
    D2        2.83588   0.00000  -0.00112  -0.00080  -0.00192   2.83396
    D3        0.75489  -0.00001  -0.00135  -0.00100  -0.00235   0.75255
    D4        1.77546  -0.00002  -0.00159  -0.00117  -0.00276   1.77269
    D5       -0.34211   0.00001  -0.00131  -0.00096  -0.00226  -0.34438
    D6       -2.42310   0.00001  -0.00153  -0.00116  -0.00269  -2.42579
    D7       -0.08750  -0.00002  -0.00008  -0.00073  -0.00081  -0.08831
    D8        3.08941  -0.00003   0.00010  -0.00057  -0.00047   3.08894
    D9       -1.10177   0.00002   0.00028  -0.00049  -0.00021  -1.10198
   D10        3.08717   0.00003   0.00026  -0.00048  -0.00022   3.08695
   D11        1.01425   0.00002   0.00029  -0.00064  -0.00035   1.01390
   D12        0.98673  -0.00003  -0.00010  -0.00057  -0.00068   0.98605
   D13       -1.10752  -0.00002  -0.00012  -0.00057  -0.00069  -1.10821
   D14        3.10274  -0.00003  -0.00009  -0.00073  -0.00082   3.10193
   D15        3.10450   0.00000   0.00004  -0.00043  -0.00039   3.10411
   D16        1.01025   0.00001   0.00003  -0.00042  -0.00040   1.00986
   D17       -1.06267   0.00000   0.00006  -0.00058  -0.00053  -1.06320
   D18       -1.61781   0.00003   0.00056  -0.00031   0.00025  -1.61756
   D19        2.62922   0.00002   0.00046  -0.00047  -0.00001   2.62921
   D20        0.46360   0.00003   0.00063  -0.00048   0.00015   0.46375
   D21        2.55927   0.00001   0.00087  -0.00004   0.00083   2.56010
   D22        0.52311   0.00000   0.00077  -0.00020   0.00058   0.52369
   D23       -1.64251   0.00001   0.00094  -0.00020   0.00074  -1.64177
   D24        0.44809   0.00001   0.00084  -0.00018   0.00066   0.44874
   D25       -1.58807  -0.00001   0.00074  -0.00034   0.00040  -1.58767
   D26        2.52949   0.00000   0.00091  -0.00034   0.00057   2.53006
   D27        1.68793   0.00006   0.00371   0.00129   0.00500   1.69293
   D28       -2.47761   0.00004   0.00372   0.00124   0.00496  -2.47265
   D29       -0.47399   0.00005   0.00381   0.00125   0.00507  -0.46892
   D30        3.09709  -0.00004  -0.00011   0.00243   0.00232   3.09941
   D31        0.94689   0.00010  -0.00057   0.00271   0.00215   0.94904
   D32       -1.13993  -0.00002  -0.00049   0.00219   0.00170  -1.13823
   D33        1.00378  -0.00005  -0.00027   0.00233   0.00206   1.00583
   D34       -1.14642   0.00008  -0.00073   0.00261   0.00188  -1.14454
   D35        3.04994  -0.00004  -0.00065   0.00208   0.00144   3.05138
   D36       -1.12925  -0.00002  -0.00037   0.00257   0.00219  -1.12705
   D37        3.00374   0.00011  -0.00083   0.00285   0.00202   3.00576
   D38        0.91692  -0.00001  -0.00075   0.00232   0.00158   0.91850
   D39       -2.46200  -0.00009  -0.00716   0.00016  -0.00700  -2.46899
   D40       -0.25822   0.00001  -0.00629   0.00002  -0.00626  -0.26448
   D41        1.73043  -0.00002  -0.00701   0.00060  -0.00641   1.72402
   D42        0.72120  -0.00012  -0.00715   0.00049  -0.00666   0.71453
   D43        2.92498  -0.00002  -0.00628   0.00035  -0.00593   2.91905
   D44       -1.36956  -0.00004  -0.00700   0.00092  -0.00608  -1.37564
   D45        3.12850  -0.00006  -0.00146  -0.00120  -0.00266   3.12584
   D46       -0.05369  -0.00004  -0.00148  -0.00151  -0.00299  -0.05668
   D47       -1.51066  -0.00004   0.00538  -0.00153   0.00385  -1.50681
   D48        2.55341  -0.00001   0.00476  -0.00136   0.00340   2.55681
   D49        0.59542   0.00000   0.00551  -0.00155   0.00396   0.59939
   D50        0.53270   0.00001   0.00537  -0.00149   0.00387   0.53657
   D51       -1.68641   0.00005   0.00475  -0.00132   0.00342  -1.68299
   D52        2.63879   0.00006   0.00549  -0.00150   0.00399   2.64278
   D53        2.61381  -0.00006   0.00578  -0.00245   0.00334   2.61715
   D54        0.39470  -0.00002   0.00516  -0.00228   0.00289   0.39759
   D55       -1.56329  -0.00001   0.00591  -0.00246   0.00345  -1.55983
   D56        0.11848   0.00006  -0.00595   0.00398  -0.00197   0.11651
   D57       -1.88763  -0.00001  -0.00662   0.00436  -0.00226  -1.88989
   D58        2.27917   0.00007  -0.00666   0.00497  -0.00169   2.27748
         Item               Value     Threshold  Converged?
 Maximum Force            0.000315     0.000450     YES
 RMS     Force            0.000069     0.000300     YES
 Maximum Displacement     0.030928     0.001800     NO 
 RMS     Displacement     0.005564     0.001200     NO 
 Predicted change in Energy=-1.670967D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 16:11:21 2021, MaxMem=  4294967296 cpu:        51.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.096249    1.518439   -0.276095
      2          6           0       -2.725949    0.355777   -1.019955
      3          6           0       -3.834042   -0.266084   -0.170636
      4          1           0       -3.429959   -0.680863    0.746663
      5          1           0       -4.312435   -1.059363   -0.735445
      6          1           0       -4.591882    0.468036    0.078901
      7          7           0       -1.671152   -0.628739   -1.312298
      8          1           0       -3.151619    0.728609   -1.947428
      9          1           0       -1.277421   -0.452971   -2.227024
     10          1           0       -2.069514   -1.556078   -1.348161
     11          8           0       -2.755049    2.651612   -0.223716
     12          1           0       -3.562793    2.652793   -0.742089
     13          8           0       -1.032869    1.421125    0.296144
     14          1           0        4.037006    0.583345    1.788870
     15          6           0        3.807904    0.867548    0.767934
     16          8           0        1.136632    0.096726   -1.527512
     17          1           0        1.685620   -0.867065    1.778346
     18          1           0        3.450741    1.892911    0.762869
     19          1           0        4.738873    0.817309    0.211840
     20          6           0        2.301755    0.227996   -1.198285
     21          1           0        1.395515    0.704691    1.524501
     22          7           0        1.557039   -0.176719    1.053174
     23          6           0        2.761104   -0.089671    0.213171
     24          1           0        4.062531    0.699072   -1.757693
     25          8           0        3.169346    0.604844   -2.095395
     26          1           0        3.186174   -1.089799    0.148533
     27         29           0       -0.118698   -0.583883   -0.004743
     28         17           0       -0.833448   -2.289689    1.329638
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517113   0.000000
     3  C    2.493104   1.528373   0.000000
     4  H    2.767986   2.165916   1.084787   0.000000
     5  H    3.430385   2.144878   1.084970   1.765975   0.000000
     6  H    2.730852   2.168361   1.084214   1.765203   1.753339
     7  N    2.421734   1.472186   2.472449   2.708402   2.737621
     8  H    2.128613   1.086465   2.147582   3.053230   2.452191
     9  H    2.891895   2.051663   3.286331   3.678066   3.435670
    10  H    3.256178   2.047881   2.482783   2.646715   2.377570
    11  O    1.311808   2.430165   3.111268   3.535892   4.056926
    12  H    1.911717   2.460447   2.986632   3.653394   3.787097
    13  O    1.211488   2.394494   3.303199   3.219838   4.239403
    14  H    6.538753   7.326585   8.155648   7.644605   8.876024
    15  C    6.030977   6.793357   7.782377   7.401669   8.480156
    16  O    3.746843   3.904390   5.165303   5.160453   5.626388
    17  H    4.920761   5.365424   5.884419   5.221896   6.506365
    18  H    5.655861   6.610048   7.655113   7.346333   8.439654
    19  H    6.888292   7.579836   8.649562   8.322282   9.292224
    20  C    4.675266   5.032488   6.240848   6.120571   6.754185
    21  H    4.012075   4.856178   5.582487   5.080354   6.387482
    22  N    4.241111   4.788048   5.528965   5.021778   6.199107
    23  C    5.139968   5.641522   6.608660   6.242065   7.202438
    24  H    6.387258   6.837073   8.112099   8.019565   8.618418
    25  O    5.645440   5.997759   7.315098   7.299394   7.784349
    26  H    5.906539   6.197440   7.075579   6.655690   7.550595
    27  Cu   2.898982   2.951504   3.732600   3.396832   4.283391
    28  Cl   4.321444   4.012560   3.917826   3.109670   4.228666
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415993   0.000000
     8  H    2.499653   2.106553   0.000000
     9  H    4.141400   1.011258   2.233142   0.000000
    10  H    3.534951   1.009919   2.598051   1.617608   0.000000
    11  O    2.869414   3.622229   2.612736   3.979329   4.408966
    12  H    2.550727   3.830390   2.307464   4.132036   4.506861
    13  O    3.690819   2.682617   3.162640   3.152526   3.555574
    14  H    8.797442   6.608287   8.102922   6.741253   7.190805
    15  C    8.437463   6.048661   7.471778   6.047651   6.700438
    16  O    5.961066   2.907967   4.354848   2.572769   3.611551
    17  H    6.639099   4.569114   6.310820   4.999408   4.934655
    18  H    8.196454   6.074440   7.231353   6.066147   6.842892
    19  H    9.338237   6.745553   8.181087   6.614943   7.377039
    20  C    7.015059   4.065831   5.527306   3.785832   4.723703
    21  H    6.163983   4.385193   5.721127   4.749602   5.036833
    22  N    6.258925   4.027530   5.656385   4.343982   4.562995
    23  C    7.375328   4.718320   6.348075   4.732465   5.284219
    24  H    8.850159   5.902252   7.216705   5.482934   6.546403
    25  O    8.061199   5.056223   6.323907   4.572749   5.716082
    26  H    7.932834   5.093155   6.918619   5.096323   5.484502
    27  Cu   4.595966   2.030229   3.833441   2.509644   2.560394
    28  Cl   4.826511   3.231150   5.022270   4.027467   3.039185
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959772   0.000000
    13  O    2.179508   2.999241   0.000000
    14  H    7.379717   8.273168   5.351050   0.000000
    15  C    6.873035   7.732687   4.895112   1.084236   0.000000
    16  O    4.834511   5.406937   3.128337   4.432533   3.605403
    17  H    6.009066   6.803516   3.850054   2.762755   2.921285
    18  H    6.329360   7.213319   4.532458   1.763901   1.085799
    19  H    7.727434   8.555504   5.803854   1.741947   1.085573
    20  C    5.691657   6.362443   3.844033   3.472817   2.558033
    21  H    4.906521   5.789417   2.814105   2.657459   2.533483
    22  N    5.312626   6.118969   3.135893   2.696142   2.497650
    23  C    6.175228   6.958829   4.084559   2.136283   1.523097
    24  H    7.255679   7.936879   5.541003   3.548542   2.544015
    25  O    6.541474   7.165698   4.903507   3.980051   2.945407
    26  H    7.030992   7.768446   4.911909   2.492796   2.145090
    27  Cu   4.179321   4.783465   2.224027   4.674328   4.256981
    28  Cl   5.524664   6.014108   3.857203   5.673318   5.641437
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.486972   0.000000
    18  H    3.718497   3.429914   0.000000
    19  H    4.064570   3.822749   1.766306   0.000000
    20  C    1.217839   3.230961   2.817487   2.876680   0.000000
    21  H    3.122727   1.618337   2.493171   3.593579   2.908964
    22  N    2.628964   1.009448   2.820240   3.438024   2.405715
    23  C    2.388227   2.052018   2.169885   2.175819   1.517933
    24  H    2.996112   4.539390   2.855306   2.085781   1.906616
    25  O    2.170852   4.401571   3.147693   2.798552   1.303662
    26  H    2.901308   2.226559   3.056789   2.460070   2.081513
    27  Cu   2.087560   2.552481   4.411873   5.060261   2.818205
    28  Cl   4.211828   2.927611   6.014120   6.477166   4.749592
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012483   0.000000
    23  C    2.053152   1.470699   0.000000
    24  H    4.229161   3.865938   2.490006   0.000000
    25  O    4.032380   3.622687   2.445094   0.959532   0.000000
    26  H    2.884431   2.075132   1.088631   2.757128   2.811994
    27  Cu   2.508356   2.023132   2.930015   4.711845   4.073712
    28  Cl   3.737988   3.202421   4.359745   6.514208   6.010951
                   26         27         28
    26  H    0.000000
    27  Cu   3.346883   0.000000
    28  Cl   4.357994   2.280617   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.70D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.013532   -1.411312    0.637124
      2          6           0        2.629168   -0.779454   -0.597130
      3          6           0        3.741867    0.184989   -0.187650
      4          1           0        3.344355    1.004320    0.401794
      5          1           0        4.210100    0.587342   -1.079854
      6          1           0        4.506363   -0.324399    0.388189
      7          7           0        1.565859   -0.075079   -1.332360
      8          1           0        3.047921   -1.567620   -1.216683
      9          1           0        1.164244   -0.686537   -2.030548
     10          1           0        1.958453    0.708851   -1.833619
     11          8           0        2.679390   -2.364805    1.244022
     12          1           0        3.482027   -2.626078    0.787215
     13          8           0        0.955243   -1.039888    1.095133
     14          1           0       -4.104599    0.433650    2.022718
     15          6           0       -3.883830   -0.324840    1.280074
     16          8           0       -1.239627   -0.810844   -1.122201
     17          1           0       -1.761902    1.682860    1.258481
     18          1           0       -3.520776   -1.213996    1.786586
     19          1           0       -4.820461   -0.560809    0.784586
     20          6           0       -2.400696   -0.759146   -0.758363
     21          1           0       -1.465155    0.196269    1.825050
     22          7           0       -1.636396    0.721702    0.976687
     23          6           0       -2.848080    0.224391    0.307762
     24          1           0       -4.164082   -1.447676   -0.985475
     25          8           0       -3.274800   -1.535694   -1.334948
     26          1           0       -3.279570    1.056709   -0.245575
     27         29           0        0.026534    0.542658   -0.161588
     28         17           0        0.744350    2.687986    0.127408
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7342127      0.3553444      0.2936189
 Leave Link  202 at Thu Jul  1 16:11:21 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.6893175042 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2158
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.44%
 GePol: Cavity surface area                          =    290.883 Ang**2
 GePol: Cavity volume                                =    304.225 Ang**3
 Leave Link  301 at Thu Jul  1 16:11:21 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.87D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 16:11:23 2021, MaxMem=  4294967296 cpu:        19.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 16:11:23 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000048    0.000416    0.000056 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05015218943    
 Leave Link  401 at Thu Jul  1 16:11:43 2021, MaxMem=  4294967296 cpu:       272.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13970892.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2155.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.36D-15 for   1617    313.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2155.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.58D-10 for   1102   1096.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    297.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.74D-15 for   1905   1840.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    128.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.07D-16 for   2124   1016.
 E= -2747.58968827262    
 DIIS: error= 7.44D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58968827262     IErMin= 1 ErrMin= 7.44D-04
 ErrMax= 7.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.11D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=2.49D-02              OVMax= 1.46D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.16D-04    CP:  9.98D-01
 E= -2747.58976199639     Delta-E=       -0.000073723772 Rises=F Damp=F
 DIIS: error= 3.50D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58976199639     IErMin= 2 ErrMin= 3.50D-05
 ErrMax= 3.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 1.11D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-01 0.102D+01
 Coeff:     -0.188D-01 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=4.58D-03 DE=-7.37D-05 OVMax= 3.89D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.15D-05    CP:  9.98D-01  1.06D+00
 E= -2747.58976499091     Delta-E=       -0.000002994512 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58976499091     IErMin= 3 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 5.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.648D-02 0.156D+00 0.850D+00
 Coeff:     -0.648D-02 0.156D+00 0.850D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=3.37D-03 DE=-2.99D-06 OVMax= 1.37D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  9.98D-01  1.08D+00  4.10D-01
 E= -2747.58976516680     Delta-E=       -0.000000175896 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58976516680     IErMin= 3 ErrMin= 2.04D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03-0.134D+00 0.549D+00 0.584D+00
 Coeff:      0.121D-03-0.134D+00 0.549D+00 0.584D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=2.36D-03 DE=-1.76D-07 OVMax= 8.92D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.75D-06    CP:  9.98D-01  1.07D+00  8.67D-01  5.23D-01
 E= -2747.58976533316     Delta-E=       -0.000000166362 Rises=F Damp=F
 DIIS: error= 3.82D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58976533316     IErMin= 5 ErrMin= 3.82D-06
 ErrMax= 3.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-03-0.690D-01 0.218D+00 0.273D+00 0.578D+00
 Coeff:      0.315D-03-0.690D-01 0.218D+00 0.273D+00 0.578D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=2.63D-04 DE=-1.66D-07 OVMax= 3.72D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.98D-01  1.07D+00  8.19D-01  6.26D-01  8.09D-01
 E= -2747.58976534759     Delta-E=       -0.000000014422 Rises=F Damp=F
 DIIS: error= 2.79D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58976534759     IErMin= 6 ErrMin= 2.79D-06
 ErrMax= 2.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 4.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-04 0.159D-01-0.910D-01-0.821D-01 0.181D+00 0.976D+00
 Coeff:      0.739D-04 0.159D-01-0.910D-01-0.821D-01 0.181D+00 0.976D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.77D-04 DE=-1.44D-08 OVMax= 6.44D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.53D-07    CP:  9.98D-01  1.07D+00  8.40D-01  6.31D-01  1.09D+00
                    CP:  1.54D+00
 E= -2747.58976536223     Delta-E=       -0.000000014642 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58976536223     IErMin= 7 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-04 0.177D-01-0.577D-01-0.693D-01-0.103D+00 0.101D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.663D-04 0.177D-01-0.577D-01-0.693D-01-0.103D+00 0.101D+00
 Coeff:      0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=2.02D-04 DE=-1.46D-08 OVMax= 6.83D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.26D-07    CP:  9.98D-01  1.07D+00  8.50D-01  6.33D-01  1.28D+00
                    CP:  2.17D+00  1.76D+00
 E= -2747.58976537409     Delta-E=       -0.000000011865 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58976537409     IErMin= 8 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 5.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.642D-04-0.276D-02 0.305D-01 0.237D-01-0.143D+00-0.522D+00
 Coeff-Com:  0.390D+00 0.122D+01
 Coeff:     -0.642D-04-0.276D-02 0.305D-01 0.237D-01-0.143D+00-0.522D+00
 Coeff:      0.390D+00 0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=3.38D-04 DE=-1.19D-08 OVMax= 9.17D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.05D-07    CP:  9.98D-01  1.08D+00  8.71D-01  6.32D-01  1.52D+00
                    CP:  2.90D+00  3.00D+00  2.28D+00
 E= -2747.58976538732     Delta-E=       -0.000000013230 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58976538732     IErMin= 9 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 4.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.755D-04-0.331D-01 0.118D+00 0.137D+00 0.878D-01-0.513D+00
 Coeff-Com: -0.172D+01 0.790D+00 0.213D+01
 Coeff:      0.755D-04-0.331D-01 0.118D+00 0.137D+00 0.878D-01-0.513D+00
 Coeff:     -0.172D+01 0.790D+00 0.213D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.56D-06 MaxDP=8.47D-04 DE=-1.32D-08 OVMax= 2.37D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.50D-06    CP:  9.98D-01  1.09D+00  9.17D-01  6.34D-01  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58976540752     Delta-E=       -0.000000020192 Rises=F Damp=F
 DIIS: error= 5.55D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58976540752     IErMin=10 ErrMin= 5.55D-07
 ErrMax= 5.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 2.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-04-0.885D-02 0.239D-01 0.300D-01 0.804D-01 0.238D-01
 Coeff-Com: -0.600D+00-0.214D+00 0.593D+00 0.107D+01
 Coeff:      0.457D-04-0.885D-02 0.239D-01 0.300D-01 0.804D-01 0.238D-01
 Coeff:     -0.600D+00-0.214D+00 0.593D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=3.37D-04 DE=-2.02D-08 OVMax= 9.72D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.37D-07    CP:  9.98D-01  1.09D+00  9.39D-01  6.31D-01  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -2747.58976541018     Delta-E=       -0.000000002661 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58976541018     IErMin=11 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 5.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-05 0.485D-02-0.196D-01-0.215D-01 0.257D-02 0.122D+00
 Coeff-Com:  0.221D+00-0.246D+00-0.317D+00 0.320D+00 0.933D+00
 Coeff:     -0.325D-05 0.485D-02-0.196D-01-0.215D-01 0.257D-02 0.122D+00
 Coeff:      0.221D+00-0.246D+00-0.317D+00 0.320D+00 0.933D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.88D-07 MaxDP=8.75D-05 DE=-2.66D-09 OVMax= 2.70D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.05D-08    CP:  9.98D-01  1.09D+00  9.44D-01  6.31D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.26D+00
 E= -2747.58976541039     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58976541039     IErMin=12 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 8.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-05 0.160D-02-0.537D-02-0.606D-02-0.728D-02 0.189D-01
 Coeff-Com:  0.888D-01-0.243D-01-0.106D+00-0.313D-01 0.178D+00 0.893D+00
 Coeff:     -0.425D-05 0.160D-02-0.537D-02-0.606D-02-0.728D-02 0.189D-01
 Coeff:      0.888D-01-0.243D-01-0.106D+00-0.313D-01 0.178D+00 0.893D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.65D-05 DE=-2.16D-10 OVMax= 4.07D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.58D-08    CP:  9.98D-01  1.09D+00  9.43D-01  6.33D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.26D+00  1.23D+00
 E= -2747.58976541048     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58976541048     IErMin=13 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-06-0.128D-02 0.540D-02 0.579D-02-0.178D-02-0.365D-01
 Coeff-Com: -0.564D-01 0.762D-01 0.848D-01-0.113D+00-0.273D+00 0.178D+00
 Coeff-Com:  0.113D+01
 Coeff:      0.318D-06-0.128D-02 0.540D-02 0.579D-02-0.178D-02-0.365D-01
 Coeff:     -0.564D-01 0.762D-01 0.848D-01-0.113D+00-0.273D+00 0.178D+00
 Coeff:      0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.91D-08 MaxDP=6.99D-06 DE=-8.82D-11 OVMax= 4.44D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.98D-08    CP:  9.98D-01  1.09D+00  9.42D-01  6.34D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.25D+00  1.43D+00  1.65D+00
 E= -2747.58976541042     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 9.93D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58976541048     IErMin=14 ErrMin= 9.93D-08
 ErrMax= 9.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-12 BMatP= 1.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-05-0.147D-02 0.496D-02 0.549D-02 0.731D-02-0.179D-01
 Coeff-Com: -0.836D-01 0.268D-01 0.100D+00 0.131D-01-0.183D+00-0.738D+00
 Coeff-Com:  0.991D-01 0.177D+01
 Coeff:      0.368D-05-0.147D-02 0.496D-02 0.549D-02 0.731D-02-0.179D-01
 Coeff:     -0.836D-01 0.268D-01 0.100D+00 0.131D-01-0.183D+00-0.738D+00
 Coeff:      0.991D-01 0.177D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=1.67D-05 DE= 5.91D-11 OVMax= 8.04D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  9.98D-01  1.09D+00  9.41D-01  6.35D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.21D+00  1.87D+00  2.97D+00  2.59D+00
 E= -2747.58976541055     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 6.50D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58976541055     IErMin=15 ErrMin= 6.50D-08
 ErrMax= 6.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 8.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-05 0.322D-03-0.195D-02-0.194D-02 0.528D-02 0.217D-01
 Coeff-Com:  0.944D-03-0.481D-01-0.168D-01 0.969D-01 0.130D+00-0.495D+00
 Coeff-Com: -0.857D+00 0.866D+00 0.130D+01
 Coeff:      0.159D-05 0.322D-03-0.195D-02-0.194D-02 0.528D-02 0.217D-01
 Coeff:      0.944D-03-0.481D-01-0.168D-01 0.969D-01 0.130D+00-0.495D+00
 Coeff:     -0.857D+00 0.866D+00 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=2.32D-05 DE=-1.32D-10 OVMax= 8.24D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.88D-08    CP:  9.98D-01  1.09D+00  9.39D-01  6.37D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.18D+00  2.28D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2747.58976541051     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 2.55D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58976541055     IErMin=16 ErrMin= 2.55D-08
 ErrMax= 2.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 4.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.971D-06 0.976D-03-0.382D-02-0.409D-02-0.495D-03 0.227D-01
 Coeff-Com:  0.427D-01-0.430D-01-0.611D-01 0.534D-01 0.174D+00 0.778D-01
 Coeff-Com: -0.581D+00-0.360D+00 0.776D+00 0.906D+00
 Coeff:     -0.971D-06 0.976D-03-0.382D-02-0.409D-02-0.495D-03 0.227D-01
 Coeff:      0.427D-01-0.430D-01-0.611D-01 0.534D-01 0.174D+00 0.778D-01
 Coeff:     -0.581D+00-0.360D+00 0.776D+00 0.906D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.25D-08 MaxDP=1.14D-05 DE= 4.00D-11 OVMax= 4.68D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  9.98D-01  1.09D+00  9.39D-01  6.38D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.16D+00  2.49D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.59D+00
 E= -2747.58976541066     Delta-E=       -0.000000000144 Rises=F Damp=F
 DIIS: error= 4.36D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58976541066     IErMin=17 ErrMin= 4.36D-09
 ErrMax= 4.36D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-14 BMatP= 1.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.373D-06 0.171D-03-0.590D-03-0.694D-03-0.563D-03 0.220D-02
 Coeff-Com:  0.908D-02-0.380D-02-0.111D-01 0.880D-03 0.221D-01 0.694D-01
 Coeff-Com: -0.354D-01-0.157D+00 0.191D-01 0.182D+00 0.905D+00
 Coeff:     -0.373D-06 0.171D-03-0.590D-03-0.694D-03-0.563D-03 0.220D-02
 Coeff:      0.908D-02-0.380D-02-0.111D-01 0.880D-03 0.221D-01 0.694D-01
 Coeff:     -0.354D-01-0.157D+00 0.191D-01 0.182D+00 0.905D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.15D-06 DE=-1.44D-10 OVMax= 5.66D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.16D-09    CP:  9.98D-01  1.09D+00  9.39D-01  6.38D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.15D+00  2.50D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.66D+00  1.29D+00
 E= -2747.58976541049     Delta-E=        0.000000000173 Rises=F Damp=F
 DIIS: error= 2.53D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58976541066     IErMin=18 ErrMin= 2.53D-09
 ErrMax= 2.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 9.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-06-0.193D-03 0.771D-03 0.811D-03-0.305D-04-0.485D-02
 Coeff-Com: -0.790D-02 0.936D-02 0.117D-01-0.126D-01-0.361D-01-0.191D-02
 Coeff-Com:  0.129D+00 0.506D-01-0.180D+00-0.176D+00 0.207D+00 0.101D+01
 Coeff:      0.146D-06-0.193D-03 0.771D-03 0.811D-03-0.305D-04-0.485D-02
 Coeff:     -0.790D-02 0.936D-02 0.117D-01-0.126D-01-0.361D-01-0.191D-02
 Coeff:      0.129D+00 0.506D-01-0.180D+00-0.176D+00 0.207D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.35D-09 MaxDP=5.20D-07 DE= 1.73D-10 OVMax= 1.38D-07

 Error on total polarization charges =  0.01406
 SCF Done:  E(UBHandHLYP) =  -2747.58976541     A.U. after   18 cycles
            NFock= 18  Conv=0.33D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739173389818D+03 PE=-9.652634470195D+03 EE= 2.593181997462D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 16:15:43 2021, MaxMem=  4294967296 cpu:      3353.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14776444D+03


 **** Warning!!: The largest beta MO coefficient is  0.14760162D+03

 Leave Link  801 at Thu Jul  1 16:15:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 16:15:46 2021, MaxMem=  4294967296 cpu:        34.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 16:15:46 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 16:21:52 2021, MaxMem=  4294967296 cpu:      5074.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D+01 5.41D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-01 1.88D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-03 7.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-05 6.07D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-07 3.40D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-09 5.08D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-11 3.47D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.39D-13 2.63D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.38D-15 5.70D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.05D-15 6.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.42D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 16:46:29 2021, MaxMem=  4294967296 cpu:     20680.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Thu Jul  1 16:46:48 2021, MaxMem=  4294967296 cpu:       253.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 16:46:48 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 16:51:08 2021, MaxMem=  4294967296 cpu:      3644.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.44365325D+00-2.63690533D+00-8.08052048D-01
 Polarizability= 1.76878686D+02 1.74490507D+00 1.53710939D+02
                -6.83782326D+00 3.21420043D+00 1.35687910D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003180    0.000002182    0.000007020
      2        6          -0.000003264    0.000005542    0.000005813
      3        6          -0.000002000    0.000011476    0.000005011
      4        1          -0.000000282    0.000010498    0.000003462
      5        1          -0.000005220    0.000013484    0.000003927
      6        1           0.000002300    0.000012031    0.000009094
      7        7          -0.000004592    0.000005476   -0.000001454
      8        1          -0.000000855    0.000014120    0.000005626
      9        1          -0.000005274    0.000008890    0.000002218
     10        1          -0.000005905    0.000008502    0.000001558
     11        8           0.000007380    0.000010096    0.000007485
     12        1           0.000006152    0.000011762    0.000008547
     13        8          -0.000001093    0.000002335    0.000004235
     14        1           0.000003100   -0.000015343   -0.000005426
     15        6           0.000002687   -0.000011687   -0.000007068
     16        8           0.000000161    0.000001734   -0.000008939
     17        1           0.000001627   -0.000004185   -0.000005686
     18        1           0.000006896   -0.000006989   -0.000001716
     19        1          -0.000003860   -0.000002744    0.000010602
     20        6           0.000002482   -0.000005860   -0.000003834
     21        1           0.000004302   -0.000010616   -0.000000649
     22        7           0.000005632   -0.000005961    0.000003423
     23        6          -0.000005229    0.000001838   -0.000005262
     24        1           0.000011014   -0.000026870   -0.000020474
     25        8          -0.000003407   -0.000011524   -0.000006866
     26        1          -0.000009174   -0.000012748   -0.000007197
     27       29          -0.000000641   -0.000004534   -0.000003236
     28       17          -0.000006120   -0.000000905   -0.000000213
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026870 RMS     0.000007604
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 16:51:09 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000043639 RMS     0.000011848
 Search for a local minimum.
 Step number  10 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11848D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.42D-06 DEPred=-1.67D-06 R= 2.05D+00
 TightC=F SS=  1.41D+00  RLast= 2.34D-02 DXNew= 8.1615D-01 7.0054D-02
 Trust test= 2.05D+00 RLast= 2.34D-02 DXMaxT set to 4.85D-01
 ITU=  1  1  1  0 -1  0  0  0  1  0
     Eigenvalues ---    0.00195   0.00251   0.00285   0.00297   0.00457
     Eigenvalues ---    0.00798   0.01016   0.01366   0.01397   0.02178
     Eigenvalues ---    0.03130   0.03523   0.03848   0.03942   0.04145
     Eigenvalues ---    0.04564   0.04635   0.04753   0.04811   0.04875
     Eigenvalues ---    0.04991   0.05334   0.05520   0.05750   0.05788
     Eigenvalues ---    0.06093   0.06408   0.07706   0.08111   0.08725
     Eigenvalues ---    0.09439   0.09917   0.10410   0.11479   0.13184
     Eigenvalues ---    0.13245   0.13298   0.13784   0.14546   0.15122
     Eigenvalues ---    0.16042   0.16146   0.17293   0.17414   0.17851
     Eigenvalues ---    0.19596   0.20346   0.21010   0.24674   0.25144
     Eigenvalues ---    0.25852   0.28886   0.30289   0.31073   0.33589
     Eigenvalues ---    0.34715   0.36152   0.36194   0.36316   0.36349
     Eigenvalues ---    0.36473   0.36591   0.36892   0.37047   0.37095
     Eigenvalues ---    0.41425   0.46945   0.47368   0.47794   0.47990
     Eigenvalues ---    0.49300   0.53721   0.55824   0.56100   0.75724
     Eigenvalues ---    0.87726   0.90336   1.29226
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7
 RFO step:  Lambda=-5.50733985D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.5054325623D-04 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.78644    0.20223    0.00680    0.00454
 Iteration  1 RMS(Cart)=  0.00164169 RMS(Int)=  0.00000065
 Iteration  2 RMS(Cart)=  0.00000138 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 9.93D-03 DCOld= 1.00D+10 DXMaxT= 4.85D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86693   0.00000   0.00001  -0.00002  -0.00001   2.86692
    R2        2.47896   0.00000   0.00002  -0.00002   0.00000   2.47896
    R3        2.28938   0.00000  -0.00001   0.00002   0.00000   2.28938
    R4        2.88821   0.00000   0.00000   0.00001   0.00000   2.88821
    R5        2.78203   0.00001   0.00001  -0.00002  -0.00001   2.78202
    R6        2.05312   0.00000   0.00001  -0.00001   0.00000   2.05312
    R7        2.04995   0.00000  -0.00001   0.00000  -0.00001   2.04994
    R8        2.05030   0.00000   0.00000   0.00000   0.00000   2.05030
    R9        2.04887   0.00000   0.00000  -0.00001   0.00000   2.04887
   R10        1.91100   0.00000   0.00000   0.00000   0.00000   1.91100
   R11        1.90847   0.00000   0.00000   0.00000   0.00000   1.90847
   R12        3.83658   0.00000  -0.00003   0.00006   0.00003   3.83661
   R13        1.81371   0.00000   0.00000   0.00001   0.00000   1.81371
   R14        2.04891   0.00000   0.00001  -0.00001   0.00000   2.04891
   R15        2.05186   0.00000   0.00000   0.00001   0.00000   2.05187
   R16        2.05143  -0.00001  -0.00004   0.00001  -0.00003   2.05140
   R17        2.87824   0.00001   0.00001   0.00003   0.00004   2.87828
   R18        2.30138   0.00000   0.00002  -0.00002   0.00000   2.30139
   R19        1.90758   0.00000  -0.00001   0.00000  -0.00001   1.90757
   R20        2.86848   0.00001   0.00001  -0.00002  -0.00001   2.86846
   R21        2.46356   0.00001   0.00001   0.00000   0.00002   2.46358
   R22        1.91332   0.00000  -0.00001   0.00000  -0.00001   1.91331
   R23        2.77922   0.00001  -0.00001   0.00001   0.00000   2.77922
   R24        3.82317   0.00000   0.00000   0.00000   0.00000   3.82317
   R25        2.05721   0.00000  -0.00001   0.00001   0.00000   2.05721
   R26        1.81325   0.00000   0.00001  -0.00001   0.00000   1.81326
   R27        4.30974   0.00000  -0.00001   0.00008   0.00007   4.30981
    A1        2.06364   0.00000  -0.00004   0.00005   0.00001   2.06365
    A2        2.13455   0.00000   0.00004  -0.00005  -0.00001   2.13454
    A3        2.08442   0.00000   0.00000   0.00000   0.00000   2.08442
    A4        1.91801  -0.00001   0.00006  -0.00002   0.00004   1.91805
    A5        1.88860   0.00000   0.00002  -0.00005  -0.00004   1.88856
    A6        1.89462   0.00000  -0.00005   0.00002  -0.00003   1.89459
    A7        1.93662   0.00000   0.00005  -0.00006  -0.00001   1.93660
    A8        1.90705   0.00000  -0.00001   0.00002   0.00001   1.90705
    A9        1.91844   0.00000  -0.00006   0.00010   0.00003   1.91847
   A10        1.93415   0.00000   0.00002  -0.00004  -0.00002   1.93412
   A11        1.90486   0.00000  -0.00001   0.00000  -0.00001   1.90485
   A12        1.93817   0.00000   0.00001   0.00001   0.00001   1.93819
   A13        1.90168   0.00000  -0.00001   0.00001   0.00000   1.90168
   A14        1.90143   0.00000   0.00001   0.00001   0.00002   1.90145
   A15        1.88250   0.00000  -0.00002   0.00002   0.00000   1.88250
   A16        1.92021   0.00001  -0.00003   0.00005   0.00002   1.92023
   A17        1.91612  -0.00001  -0.00003   0.00002  -0.00001   1.91611
   A18        1.98800  -0.00001   0.00003  -0.00009  -0.00005   1.98795
   A19        1.85569   0.00000  -0.00001   0.00000  -0.00002   1.85568
   A20        1.85563   0.00000  -0.00002   0.00000  -0.00002   1.85562
   A21        1.92280   0.00001   0.00005   0.00003   0.00008   1.92288
   A22        1.98467   0.00000   0.00000   0.00000   0.00000   1.98467
   A23        1.89804   0.00000  -0.00001   0.00003   0.00002   1.89806
   A24        1.86399  -0.00001  -0.00002   0.00009   0.00007   1.86406
   A25        1.90018  -0.00001  -0.00002  -0.00001  -0.00004   1.90014
   A26        1.90012  -0.00001   0.00000  -0.00010  -0.00010   1.90002
   A27        1.94520   0.00000  -0.00002  -0.00004  -0.00006   1.94513
   A28        1.95383   0.00002   0.00007   0.00004   0.00011   1.95394
   A29        2.11570   0.00000  -0.00001   0.00010   0.00009   2.11579
   A30        2.07353  -0.00002  -0.00007   0.00005  -0.00002   2.07350
   A31        2.09322   0.00001   0.00008  -0.00015  -0.00006   2.09315
   A32        1.85589   0.00000   0.00001  -0.00003  -0.00002   1.85587
   A33        1.92464  -0.00003  -0.00004   0.00002  -0.00002   1.92462
   A34        1.92146  -0.00001  -0.00011   0.00012   0.00001   1.92147
   A35        1.92300   0.00000   0.00006  -0.00002   0.00004   1.92304
   A36        1.86135  -0.00002   0.00005  -0.00015  -0.00010   1.86125
   A37        1.97291   0.00004   0.00004   0.00005   0.00009   1.97301
   A38        1.99890   0.00001  -0.00003  -0.00009  -0.00011   1.99878
   A39        1.97343  -0.00004  -0.00010  -0.00002  -0.00012   1.97331
   A40        1.90778   0.00002   0.00005   0.00001   0.00006   1.90784
   A41        1.87102   0.00004   0.00008   0.00004   0.00012   1.87113
   A42        1.82886  -0.00002   0.00007   0.00002   0.00009   1.82896
   A43        1.87466  -0.00001  -0.00007   0.00005  -0.00002   1.87464
   A44        1.98852   0.00002   0.00024  -0.00018   0.00006   1.98858
   A45        1.69174   0.00000   0.00004   0.00007   0.00011   1.69185
   A46        1.67515   0.00000  -0.00011   0.00012   0.00001   1.67516
   A47        3.36689   0.00000  -0.00007   0.00019   0.00012   3.36701
   A48        3.15821   0.00004   0.00039  -0.00022   0.00017   3.15839
    D1       -1.33216   0.00000   0.00044  -0.00037   0.00007  -1.33209
    D2        2.83396   0.00000   0.00033  -0.00025   0.00009   2.83404
    D3        0.75255   0.00000   0.00043  -0.00035   0.00008   0.75263
    D4        1.77269   0.00000   0.00051  -0.00040   0.00011   1.77280
    D5       -0.34438   0.00000   0.00041  -0.00028   0.00013  -0.34425
    D6       -2.42579   0.00000   0.00050  -0.00038   0.00012  -2.42566
    D7       -0.08831   0.00000   0.00017  -0.00025  -0.00008  -0.08839
    D8        3.08894   0.00000   0.00010  -0.00022  -0.00012   3.08882
    D9       -1.10198   0.00000   0.00001  -0.00009  -0.00008  -1.10206
   D10        3.08695   0.00000   0.00002  -0.00008  -0.00006   3.08689
   D11        1.01390   0.00000   0.00004  -0.00011  -0.00007   1.01383
   D12        0.98605   0.00000   0.00010  -0.00021  -0.00011   0.98594
   D13       -1.10821   0.00000   0.00010  -0.00020  -0.00009  -1.10830
   D14        3.10193   0.00000   0.00013  -0.00023  -0.00010   3.10183
   D15        3.10411   0.00000   0.00004  -0.00012  -0.00007   3.10404
   D16        1.00986   0.00000   0.00005  -0.00011  -0.00005   1.00980
   D17       -1.06320   0.00000   0.00008  -0.00013  -0.00006  -1.06325
   D18       -1.61756  -0.00001   0.00010   0.00027   0.00037  -1.61720
   D19        2.62921  -0.00001   0.00015   0.00023   0.00038   2.62959
   D20        0.46375  -0.00001   0.00008   0.00024   0.00032   0.46408
   D21        2.56010   0.00000  -0.00001   0.00036   0.00035   2.56045
   D22        0.52369   0.00000   0.00003   0.00033   0.00036   0.52405
   D23       -1.64177   0.00000  -0.00003   0.00034   0.00031  -1.64146
   D24        0.44874   0.00000   0.00001   0.00032   0.00033   0.44907
   D25       -1.58767   0.00000   0.00006   0.00028   0.00034  -1.58733
   D26        2.53006   0.00000  -0.00001   0.00029   0.00028   2.53034
   D27        1.69293  -0.00002  -0.00116   0.00021  -0.00095   1.69198
   D28       -2.47265  -0.00002  -0.00119   0.00022  -0.00097  -2.47361
   D29       -0.46892  -0.00001  -0.00119   0.00023  -0.00095  -0.46987
   D30        3.09941   0.00001  -0.00041   0.00072   0.00031   3.09972
   D31        0.94904  -0.00002  -0.00042   0.00076   0.00034   0.94938
   D32       -1.13823   0.00000  -0.00030   0.00070   0.00040  -1.13783
   D33        1.00583   0.00001  -0.00037   0.00071   0.00034   1.00617
   D34       -1.14454  -0.00001  -0.00038   0.00075   0.00037  -1.14417
   D35        3.05138   0.00001  -0.00026   0.00069   0.00043   3.05181
   D36       -1.12705   0.00001  -0.00041   0.00084   0.00043  -1.12662
   D37        3.00576  -0.00002  -0.00042   0.00088   0.00047   3.00623
   D38        0.91850   0.00000  -0.00030   0.00082   0.00052   0.91902
   D39       -2.46899   0.00002   0.00127   0.00071   0.00198  -2.46701
   D40       -0.26448   0.00000   0.00118   0.00065   0.00183  -0.26265
   D41        1.72402   0.00000   0.00117   0.00073   0.00191   1.72593
   D42        0.71453   0.00003   0.00121   0.00070   0.00191   0.71644
   D43        2.91905   0.00002   0.00112   0.00064   0.00176   2.92081
   D44       -1.37564   0.00002   0.00112   0.00072   0.00183  -1.37381
   D45        3.12584   0.00002   0.00046   0.00029   0.00075   3.12659
   D46       -0.05668   0.00001   0.00052   0.00031   0.00083  -0.05585
   D47       -1.50681   0.00000  -0.00059  -0.00040  -0.00100  -1.50781
   D48        2.55681  -0.00001  -0.00055  -0.00031  -0.00085   2.55596
   D49        0.59939   0.00000  -0.00064  -0.00037  -0.00101   0.59838
   D50        0.53657   0.00000  -0.00057  -0.00044  -0.00101   0.53556
   D51       -1.68299  -0.00002  -0.00053  -0.00034  -0.00087  -1.68386
   D52        2.64278  -0.00001  -0.00062  -0.00040  -0.00102   2.64175
   D53        2.61715   0.00000  -0.00044  -0.00061  -0.00105   2.61610
   D54        0.39759  -0.00001  -0.00040  -0.00051  -0.00091   0.39668
   D55       -1.55983   0.00000  -0.00049  -0.00057  -0.00106  -1.56090
   D56        0.11651  -0.00002   0.00018  -0.00058  -0.00040   0.11611
   D57       -1.88989  -0.00001   0.00020  -0.00053  -0.00032  -1.89021
   D58        2.27748  -0.00003   0.00007  -0.00043  -0.00036   2.27712
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.009929     0.001800     NO 
 RMS     Displacement     0.001642     0.001200     NO 
 Predicted change in Energy=-1.685895D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  1 16:51:15 2021, MaxMem=  4294967296 cpu:        92.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.096816    1.518628   -0.275144
      2          6           0       -2.726144    0.356272   -1.019785
      3          6           0       -3.833842   -0.266753   -0.170799
      4          1           0       -3.429408   -0.682145    0.746064
      5          1           0       -4.312002   -1.059752   -0.736199
      6          1           0       -4.591944    0.466837    0.079492
      7          7           0       -1.670947   -0.627546   -1.313014
      8          1           0       -3.152107    0.729662   -1.946901
      9          1           0       -1.277172   -0.450719   -2.227517
     10          1           0       -2.068965   -1.554993   -1.349868
     11          8           0       -2.756114    2.651462   -0.221709
     12          1           0       -3.563942    2.652719   -0.739954
     13          8           0       -1.033244    1.421352    0.296747
     14          1           0        4.036313    0.585292    1.789031
     15          6           0        3.807367    0.868633    0.767821
     16          8           0        1.137331    0.096530   -1.527820
     17          1           0        1.685134   -0.866518    1.778400
     18          1           0        3.449531    1.893758    0.761897
     19          1           0        4.738519    0.818709    0.212039
     20          6           0        2.302569    0.226611   -1.198523
     21          1           0        1.395337    0.705210    1.524164
     22          7           0        1.556902   -0.176301    1.053051
     23          6           0        2.761278   -0.089627    0.213453
     24          1           0        4.064258    0.693818   -1.758449
     25          8           0        3.170864    0.600996   -2.095995
     26          1           0        3.186769   -1.089652    0.150033
     27         29           0       -0.118648   -0.583296   -0.005227
     28         17           0       -0.833718   -2.289275    1.328824
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517107   0.000000
     3  C    2.493137   1.528375   0.000000
     4  H    2.768044   2.165898   1.084783   0.000000
     5  H    3.430403   2.144875   1.084971   1.765974   0.000000
     6  H    2.730877   2.168373   1.084213   1.765210   1.753338
     7  N    2.421694   1.472183   2.472436   2.708315   2.737643
     8  H    2.128585   1.086466   2.147590   3.053220   2.452174
     9  H    2.891696   2.051675   3.286410   3.678025   3.435861
    10  H    3.256218   2.047871   2.482852   2.646810   2.377618
    11  O    1.311808   2.430169   3.111281   3.535936   4.056920
    12  H    1.911718   2.460463   2.986654   3.653446   3.787090
    13  O    1.211490   2.394486   3.303278   3.219967   4.239470
    14  H    6.538135   7.326167   8.155136   7.644028   8.875659
    15  C    6.030725   6.792997   7.781913   7.401101   8.479675
    16  O    3.748502   3.905381   5.165853   5.160619   5.626622
    17  H    4.920276   5.365113   5.883723   5.220944   6.505859
    18  H    5.654922   6.608874   7.654100   7.345429   8.438537
    19  H    6.888327   7.579738   8.649287   8.321826   9.291916
    20  C    4.677235   5.033559   6.241407   6.120688   6.754333
    21  H    4.011769   4.855928   5.582286   5.080193   6.387335
    22  N    4.241054   4.787981   5.528662   5.021295   6.198865
    23  C    5.140651   5.641942   6.608678   6.241743   7.202380
    24  H    6.390566   6.838795   8.113156   8.020030   8.618685
    25  O    5.648540   5.999402   7.316097   7.299819   7.784627
    26  H    5.907637   6.198525   7.075951   6.655458   7.551018
    27  Cu   2.898981   2.951466   3.732329   3.396372   4.283170
    28  Cl   4.320678   4.012003   3.916658   3.108068   4.227826
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415987   0.000000
     8  H    2.499695   2.106576   0.000000
     9  H    4.141487   1.011258   2.233254   0.000000
    10  H    3.535009   1.009918   2.597940   1.617599   0.000000
    11  O    2.869422   3.622213   2.612740   3.979203   4.408988
    12  H    2.550757   3.830400   2.307483   4.132007   4.506861
    13  O    3.690886   2.682532   3.162589   3.152151   3.555656
    14  H    8.796781   6.608061   8.102555   6.740853   7.190822
    15  C    8.437040   6.048168   7.471499   6.046922   6.699988
    16  O    5.961977   2.908066   4.356118   2.572719   3.611029
    17  H    6.638210   4.569161   6.310670   4.999552   4.934909
    18  H    8.195553   6.073015   7.230098   6.064230   6.841581
    19  H    9.338036   6.745272   8.181132   6.614486   7.376710
    20  C    7.016077   4.065897   5.528708   3.785782   4.723063
    21  H    6.163719   4.384964   5.720851   4.749061   5.036861
    22  N    6.258573   4.027516   5.656433   4.343893   4.563082
    23  C    7.375464   4.718482   6.348739   4.732632   5.284176
    24  H    8.852083   5.902286   7.218914   5.482778   6.545266
    25  O    8.062998   5.056235   6.326038   4.572574   5.714963
    26  H    7.933222   5.094257   6.920144   5.097819   5.485343
    27  Cu   4.595686   2.030245   3.833514   2.509647   2.560467
    28  Cl   4.825065   3.231347   5.021881   4.027966   3.039803
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959774   0.000000
    13  O    2.179507   2.999241   0.000000
    14  H    7.378969   8.272478   5.350356   0.000000
    15  C    6.872912   7.732563   4.894785   1.084236   0.000000
    16  O    4.836581   5.408955   3.129791   4.432210   3.604886
    17  H    6.008436   6.802936   3.849575   2.763314   2.921625
    18  H    6.328635   7.212515   4.531534   1.763916   1.085800
    19  H    7.727654   8.555743   5.803757   1.741976   1.085556
    20  C    5.694237   6.364922   3.845892   3.472751   2.557952
    21  H    4.906171   5.789082   2.813790   2.656932   2.533111
    22  N    5.312566   6.118926   3.135816   2.696140   2.497566
    23  C    6.176127   6.959731   4.085143   2.136276   1.523118
    24  H    7.260262   7.941288   5.544155   3.549249   2.545308
    25  O    6.545718   7.169800   4.906396   3.980286   2.945879
    26  H    7.032210   7.769782   4.912756   2.492684   2.145153
    27  Cu   4.179324   4.783478   2.224024   4.674255   4.256676
    28  Cl   5.523644   6.013092   3.856650   5.673810   5.641522
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.486924   0.000000
    18  H    3.717405   3.430086   0.000000
    19  H    4.064137   3.823171   1.766229   0.000000
    20  C    1.217841   3.230825   2.817472   2.876477   0.000000
    21  H    3.122765   1.618316   2.492671   3.593246   2.909493
    22  N    2.628948   1.009443   2.819921   3.438028   2.405814
    23  C    2.388282   2.052000   2.169861   2.175904   1.517925
    24  H    2.996138   4.539182   2.858302   2.086396   1.906658
    25  O    2.170845   4.401356   3.149038   2.798564   1.303671
    26  H    2.902140   2.226270   3.056821   2.460409   2.081577
    27  Cu   2.087566   2.552484   4.410915   5.060128   2.818190
    28  Cl   4.211593   2.927623   6.013767   6.477392   4.749049
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012478   0.000000
    23  C    2.053174   1.470700   0.000000
    24  H    4.230699   3.866325   2.489967   0.000000
    25  O    4.033473   3.622921   2.445050   0.959534   0.000000
    26  H    2.884266   2.075119   1.088630   2.755549   2.811261
    27  Cu   2.508273   2.023132   2.930103   4.711847   4.073665
    28  Cl   3.738152   3.202464   4.359645   6.513084   6.009970
                   26         27         28
    26  H    0.000000
    27  Cu   3.347579   0.000000
    28  Cl   4.358092   2.280655   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.16D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.014473   -1.410942    0.636975
      2          6           0        2.629307   -0.779171   -0.597714
      3          6           0        3.741603    0.186077   -0.189028
      4          1           0        3.343804    1.005434    0.400180
      5          1           0        4.209301    0.588306   -1.081570
      6          1           0        4.506588   -0.322617    0.386774
      7          7           0        1.565304   -0.075671   -1.332771
      8          1           0        3.048278   -1.567340   -1.217119
      9          1           0        1.163527   -0.687699   -2.030367
     10          1           0        1.957310    0.708102   -1.834732
     11          8           0        2.681120   -2.363779    1.244038
     12          1           0        3.483744   -2.624775    0.787047
     13          8           0        0.956074   -1.040035    1.095153
     14          1           0       -4.103354    0.430827    2.025241
     15          6           0       -3.882869   -0.326730    1.281560
     16          8           0       -1.240534   -0.810444   -1.122456
     17          1           0       -1.761236    1.681777    1.260053
     18          1           0       -3.518906   -1.216272    1.786741
     19          1           0       -4.819791   -0.562725    0.786671
     20          6           0       -2.401629   -0.757966   -0.758803
     21          1           0       -1.464467    0.194819    1.825588
     22          7           0       -1.636048    0.720769    0.977622
     23          6           0       -2.848173    0.224113    0.309005
     24          1           0       -4.165939   -1.443525   -0.988073
     25          8           0       -3.276528   -1.532436   -1.336995
     26          1           0       -3.280324    1.057126   -0.242764
     27         29           0        0.026391    0.542051   -0.161420
     28         17           0        0.744353    2.687333    0.127863
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7344450      0.3551993      0.2936398
 Leave Link  202 at Thu Jul  1 16:51:15 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.6722937584 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2159
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    290.865 Ang**2
 GePol: Cavity volume                                =    304.208 Ang**3
 Leave Link  301 at Thu Jul  1 16:51:16 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.87D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.76D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  1 16:51:17 2021, MaxMem=  4294967296 cpu:        18.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  1 16:51:17 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-16778.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000180   -0.000112   -0.000026 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Thu Jul  1 16:51:37 2021, MaxMem=  4294967296 cpu:       274.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13983843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    125.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.21D-15 for   1597    316.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    295.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.40D-11 for   1130   1098.
 E= -2747.58975853222    
 DIIS: error= 2.50D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58975853222     IErMin= 1 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.476 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=4.76D-05 MaxDP=6.76D-03              OVMax= 4.38D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.53D-05    CP:  1.00D+00
 E= -2747.58976463442     Delta-E=       -0.000006102197 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58976463442     IErMin= 2 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 1.01D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-01 0.102D+01
 Coeff:     -0.168D-01 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=1.88D-03 DE=-6.10D-06 OVMax= 1.36D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.78D-06    CP:  1.00D+00  1.15D+00
 E= -2747.58976487915     Delta-E=       -0.000000244727 Rises=F Damp=F
 DIIS: error= 4.41D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58976487915     IErMin= 3 ErrMin= 4.41D-06
 ErrMax= 4.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 4.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.499D-02 0.105D+00 0.900D+00
 Coeff:     -0.499D-02 0.105D+00 0.900D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.81D-06 MaxDP=8.37D-04 DE=-2.45D-07 OVMax= 4.70D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  1.00D+00  1.12D+00  5.93D-01
 E= -2747.58976489308     Delta-E=       -0.000000013934 Rises=F Damp=F
 DIIS: error= 6.11D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58976489308     IErMin= 3 ErrMin= 4.41D-06
 ErrMax= 6.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-08 BMatP= 7.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03-0.133D+00 0.560D+00 0.573D+00
 Coeff:      0.142D-03-0.133D+00 0.560D+00 0.573D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.21D-06 MaxDP=5.46D-04 DE=-1.39D-08 OVMax= 2.47D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.50D-07    CP:  1.00D+00  1.15D+00  9.42D-01  5.22D-01
 E= -2747.58976490525     Delta-E=       -0.000000012165 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58976490525     IErMin= 5 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 7.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-03-0.683D-01 0.224D+00 0.273D+00 0.571D+00
 Coeff:      0.281D-03-0.683D-01 0.224D+00 0.273D+00 0.571D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.48D-07 MaxDP=1.13D-04 DE=-1.22D-08 OVMax= 9.66D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  1.00D+00  1.14D+00  8.99D-01  6.33D-01  7.85D-01
 E= -2747.58976490625     Delta-E=       -0.000000001000 Rises=F Damp=F
 DIIS: error= 5.49D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58976490625     IErMin= 6 ErrMin= 5.49D-07
 ErrMax= 5.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 3.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-04 0.158D-01-0.920D-01-0.777D-01 0.194D+00 0.960D+00
 Coeff:      0.597D-04 0.158D-01-0.920D-01-0.777D-01 0.194D+00 0.960D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.94D-07 MaxDP=3.92D-05 DE=-1.00D-09 OVMax= 1.65D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.11D-07    CP:  1.00D+00  1.14D+00  9.14D-01  6.19D-01  9.86D-01
                    CP:  1.48D+00
 E= -2747.58976490707     Delta-E=       -0.000000000825 Rises=F Damp=F
 DIIS: error= 4.90D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58976490707     IErMin= 7 ErrMin= 4.90D-07
 ErrMax= 4.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 7.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-04 0.167D-01-0.615D-01-0.675D-01-0.642D-01 0.214D+00
 Coeff-Com:  0.962D+00
 Coeff:     -0.409D-04 0.167D-01-0.615D-01-0.675D-01-0.642D-01 0.214D+00
 Coeff:      0.962D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.51D-05 DE=-8.25D-10 OVMax= 1.52D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.89D-08    CP:  1.00D+00  1.14D+00  9.07D-01  6.26D-01  1.06D+00
                    CP:  1.80D+00  1.26D+00
 E= -2747.58976490760     Delta-E=       -0.000000000527 Rises=F Damp=F
 DIIS: error= 4.34D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58976490760     IErMin= 8 ErrMin= 4.34D-07
 ErrMax= 4.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 3.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.418D-04-0.148D-02 0.210D-01 0.139D-01-0.115D+00-0.363D+00
 Coeff-Com:  0.320D+00 0.112D+01
 Coeff:     -0.418D-04-0.148D-02 0.210D-01 0.139D-01-0.115D+00-0.363D+00
 Coeff:      0.320D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=2.69D-05 DE=-5.27D-10 OVMax= 1.95D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.55D-08    CP:  1.00D+00  1.14D+00  9.12D-01  6.22D-01  1.12D+00
                    CP:  2.00D+00  1.60D+00  2.30D+00
 E= -2747.58976490818     Delta-E=       -0.000000000582 Rises=F Damp=F
 DIIS: error= 3.62D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58976490818     IErMin= 9 ErrMin= 3.62D-07
 ErrMax= 3.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 2.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.490D-04-0.271D-01 0.104D+00 0.112D+00 0.484D-01-0.495D+00
 Coeff-Com: -0.138D+01 0.496D+00 0.214D+01
 Coeff:      0.490D-04-0.271D-01 0.104D+00 0.112D+00 0.484D-01-0.495D+00
 Coeff:     -0.138D+01 0.496D+00 0.214D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.63D-07 MaxDP=6.13D-05 DE=-5.82D-10 OVMax= 5.12D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  1.00D+00  1.15D+00  9.23D-01  6.14D-01  1.23D+00
                    CP:  2.56D+00  2.73D+00  3.00D+00  2.62D+00
 E= -2747.58976490912     Delta-E=       -0.000000000938 Rises=F Damp=F
 DIIS: error= 1.68D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58976490912     IErMin=10 ErrMin= 1.68D-07
 ErrMax= 1.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 1.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-04-0.109D-01 0.329D-01 0.384D-01 0.856D-01-0.238D-01
 Coeff-Com: -0.714D+00-0.403D+00 0.876D+00 0.112D+01
 Coeff:      0.442D-04-0.109D-01 0.329D-01 0.384D-01 0.856D-01-0.238D-01
 Coeff:     -0.714D+00-0.403D+00 0.876D+00 0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.45D-07 MaxDP=3.59D-05 DE=-9.38D-10 OVMax= 3.20D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  1.00D+00  1.15D+00  9.32D-01  6.06D-01  1.30D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
 E= -2747.58976490927     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 5.84D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58976490927     IErMin=11 ErrMin= 5.84D-08
 ErrMax= 5.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-12 BMatP= 4.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.720D-06 0.401D-02-0.175D-01-0.180D-01 0.991D-02 0.114D+00
 Coeff-Com:  0.180D+00-0.229D+00-0.337D+00 0.288D+00 0.101D+01
 Coeff:     -0.720D-06 0.401D-02-0.175D-01-0.180D-01 0.991D-02 0.114D+00
 Coeff:      0.180D+00-0.229D+00-0.337D+00 0.288D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.27D-05 DE=-1.50D-10 OVMax= 1.01D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  1.00D+00  1.15D+00  9.35D-01  6.04D-01  1.33D+00
                    CP:  2.90D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.38D+00
 E= -2747.58976490938     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58976490938     IErMin=12 ErrMin= 2.36D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 6.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-05 0.203D-02-0.754D-02-0.831D-02-0.404D-02 0.325D-01
 Coeff-Com:  0.111D+00-0.327D-01-0.170D+00-0.467D-02 0.306D+00 0.776D+00
 Coeff:     -0.365D-05 0.203D-02-0.754D-02-0.831D-02-0.404D-02 0.325D-01
 Coeff:      0.111D+00-0.327D-01-0.170D+00-0.467D-02 0.306D+00 0.776D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.72D-06 DE=-1.12D-10 OVMax= 1.34D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.26D-09    CP:  1.00D+00  1.15D+00  9.34D-01  6.04D-01  1.33D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.43D+00  9.66D-01
 E= -2747.58976490944     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58976490944     IErMin=13 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 1.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-06-0.832D-03 0.381D-02 0.368D-02-0.256D-02-0.278D-01
 Coeff-Com: -0.351D-01 0.571D-01 0.711D-01-0.770D-01-0.231D+00 0.884D-01
 Coeff-Com:  0.115D+01
 Coeff:     -0.166D-06-0.832D-03 0.381D-02 0.368D-02-0.256D-02-0.278D-01
 Coeff:     -0.351D-01 0.571D-01 0.711D-01-0.770D-01-0.231D+00 0.884D-01
 Coeff:      0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.83D-09 MaxDP=9.85D-07 DE=-5.64D-11 OVMax= 9.36D-07

 Error on total polarization charges =  0.01406
 SCF Done:  E(UBHandHLYP) =  -2747.58976491     A.U. after   13 cycles
            NFock= 13  Conv=0.98D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739173307323D+03 PE=-9.652600776770D+03 EE= 2.593165410780D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  1 16:54:29 2021, MaxMem=  4294967296 cpu:      2386.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14783073D+03


 **** Warning!!: The largest beta MO coefficient is  0.14780691D+03

 Leave Link  801 at Thu Jul  1 16:54:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  1 16:54:31 2021, MaxMem=  4294967296 cpu:        28.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  1 16:54:31 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  1 17:00:06 2021, MaxMem=  4294967296 cpu:      4635.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.70D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.00D+01 5.40D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-01 1.88D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-03 7.05D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-05 6.06D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-07 3.41D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-09 5.09D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-11 3.47D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.39D-13 2.63D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.79D-15 4.99D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-14 1.86D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  1 17:23:46 2021, MaxMem=  4294967296 cpu:     19889.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Thu Jul  1 17:24:03 2021, MaxMem=  4294967296 cpu:       230.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  1 17:24:03 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  1 17:28:14 2021, MaxMem=  4294967296 cpu:      3508.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-1.44401894D+00-2.63642377D+00-8.08406190D-01
 Polarizability= 1.76890860D+02 1.73747179D+00 1.53673725D+02
                -6.82790076D+00 3.21398562D+00 1.35716142D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004797    0.000007255    0.000005213
      2        6          -0.000001602    0.000008782    0.000005749
      3        6          -0.000000897    0.000011909    0.000005222
      4        1          -0.000001706    0.000008561    0.000004039
      5        1          -0.000004499    0.000013618    0.000004937
      6        1           0.000001006    0.000013795    0.000006912
      7        7          -0.000004078    0.000005918    0.000002097
      8        1          -0.000001036    0.000010803    0.000004128
      9        1          -0.000005292    0.000007055    0.000000590
     10        1          -0.000007320    0.000007375    0.000000820
     11        8           0.000007104    0.000008234    0.000006515
     12        1           0.000006700    0.000010516    0.000010294
     13        8           0.000004239    0.000003299    0.000003860
     14        1           0.000004164   -0.000014486   -0.000005476
     15        6           0.000004607   -0.000013594   -0.000004073
     16        8          -0.000002995   -0.000000983   -0.000002019
     17        1          -0.000000503   -0.000007407   -0.000004567
     18        1           0.000006314   -0.000012710   -0.000003303
     19        1           0.000001870   -0.000014735   -0.000008207
     20        6          -0.000001587   -0.000005895   -0.000003166
     21        1           0.000004301   -0.000007604   -0.000000193
     22        7           0.000002172   -0.000007403   -0.000002071
     23        6           0.000000586   -0.000005793   -0.000007820
     24        1          -0.000002436   -0.000009822   -0.000004362
     25        8          -0.000002405   -0.000006275   -0.000004040
     26        1          -0.000003324   -0.000011442   -0.000006318
     27       29          -0.000003120    0.000000918   -0.000002056
     28       17          -0.000005059    0.000000114   -0.000002703
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014735 RMS     0.000006506
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  1 17:28:14 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000008348 RMS     0.000001636
 Search for a local minimum.
 Step number  11 out of a maximum of  143
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16361D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.01D-07 DEPred=-1.69D-07 R=-2.97D+00
 Trust test=-2.97D+00 RLast= 6.07D-03 DXMaxT set to 2.43D-01
 ITU= -1  1  1  1  0 -1  0  0  0  1  0
     Eigenvalues ---    0.00197   0.00252   0.00286   0.00298   0.00459
     Eigenvalues ---    0.00798   0.01024   0.01368   0.01398   0.02154
     Eigenvalues ---    0.03125   0.03522   0.03845   0.03942   0.04138
     Eigenvalues ---    0.04566   0.04636   0.04753   0.04810   0.04876
     Eigenvalues ---    0.04992   0.05325   0.05521   0.05752   0.05788
     Eigenvalues ---    0.06099   0.06413   0.07703   0.08109   0.08726
     Eigenvalues ---    0.09440   0.09916   0.10408   0.11477   0.13178
     Eigenvalues ---    0.13246   0.13300   0.13776   0.14566   0.15128
     Eigenvalues ---    0.16046   0.16141   0.17294   0.17409   0.17849
     Eigenvalues ---    0.19594   0.20340   0.21013   0.24674   0.25143
     Eigenvalues ---    0.25855   0.28857   0.30283   0.31075   0.33584
     Eigenvalues ---    0.34723   0.36149   0.36195   0.36315   0.36349
     Eigenvalues ---    0.36473   0.36595   0.36890   0.37048   0.37095
     Eigenvalues ---    0.41428   0.46947   0.47368   0.47793   0.47993
     Eigenvalues ---    0.49293   0.53700   0.55823   0.56100   0.75693
     Eigenvalues ---    0.87725   0.90334   1.29146
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-8.92459032D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.5437267503D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93490    0.07368   -0.00347   -0.00436   -0.00074
 Iteration  1 RMS(Cart)=  0.00019688 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 6.28D-04 DCOld= 1.00D+10 DXMaxT= 2.43D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86692   0.00000   0.00000   0.00000   0.00000   2.86692
    R2        2.47896   0.00000   0.00000   0.00000   0.00000   2.47896
    R3        2.28938   0.00000   0.00000   0.00000   0.00000   2.28938
    R4        2.88821   0.00000   0.00000   0.00000  -0.00001   2.88821
    R5        2.78202   0.00000   0.00000   0.00000   0.00000   2.78202
    R6        2.05312   0.00000   0.00000   0.00000   0.00000   2.05312
    R7        2.04994   0.00000   0.00000   0.00000   0.00000   2.04994
    R8        2.05030   0.00000   0.00000   0.00000   0.00000   2.05030
    R9        2.04887   0.00000   0.00000   0.00000   0.00000   2.04887
   R10        1.91100   0.00000   0.00000   0.00000   0.00000   1.91100
   R11        1.90847   0.00000   0.00000   0.00000   0.00000   1.90847
   R12        3.83661   0.00000   0.00001  -0.00002  -0.00001   3.83660
   R13        1.81371   0.00000   0.00000   0.00000   0.00000   1.81371
   R14        2.04891   0.00000   0.00000   0.00000   0.00000   2.04891
   R15        2.05187   0.00000   0.00000   0.00000   0.00000   2.05186
   R16        2.05140   0.00000   0.00000   0.00000   0.00000   2.05140
   R17        2.87828   0.00000   0.00000   0.00000   0.00000   2.87828
   R18        2.30139   0.00000   0.00000   0.00000   0.00000   2.30139
   R19        1.90757   0.00000   0.00000   0.00000   0.00000   1.90757
   R20        2.86846   0.00000   0.00000   0.00000   0.00000   2.86846
   R21        2.46358   0.00000   0.00000   0.00000   0.00000   2.46358
   R22        1.91331   0.00000   0.00000   0.00000   0.00000   1.91330
   R23        2.77922   0.00000   0.00000   0.00000   0.00001   2.77923
   R24        3.82317   0.00000   0.00001   0.00001   0.00002   3.82319
   R25        2.05721   0.00000   0.00000   0.00000   0.00000   2.05722
   R26        1.81326   0.00000   0.00000   0.00000   0.00000   1.81325
   R27        4.30981   0.00000   0.00000   0.00000   0.00000   4.30981
    A1        2.06365   0.00000   0.00000   0.00000  -0.00001   2.06365
    A2        2.13454   0.00000   0.00000   0.00000   0.00001   2.13454
    A3        2.08442   0.00000   0.00000   0.00000   0.00000   2.08442
    A4        1.91805   0.00000   0.00000   0.00000   0.00000   1.91804
    A5        1.88856   0.00000   0.00001   0.00000   0.00001   1.88857
    A6        1.89459   0.00000   0.00000   0.00001   0.00000   1.89459
    A7        1.93660   0.00000   0.00000   0.00001   0.00001   1.93661
    A8        1.90705   0.00000   0.00000   0.00000   0.00000   1.90705
    A9        1.91847   0.00000   0.00000  -0.00001  -0.00002   1.91846
   A10        1.93412   0.00000   0.00000   0.00001   0.00000   1.93413
   A11        1.90485   0.00000   0.00000   0.00000   0.00000   1.90485
   A12        1.93819   0.00000   0.00000   0.00000   0.00000   1.93819
   A13        1.90168   0.00000   0.00000   0.00000   0.00000   1.90168
   A14        1.90145   0.00000   0.00000   0.00000   0.00000   1.90145
   A15        1.88250   0.00000   0.00000   0.00000   0.00000   1.88250
   A16        1.92023   0.00000   0.00000  -0.00001  -0.00001   1.92022
   A17        1.91611   0.00000   0.00000   0.00000   0.00000   1.91611
   A18        1.98795   0.00000   0.00002   0.00000   0.00002   1.98797
   A19        1.85568   0.00000   0.00000   0.00001   0.00001   1.85568
   A20        1.85562   0.00000   0.00000   0.00000   0.00000   1.85562
   A21        1.92288   0.00000  -0.00001  -0.00001  -0.00002   1.92286
   A22        1.98467   0.00000   0.00000   0.00000   0.00000   1.98467
   A23        1.89806   0.00000   0.00000   0.00000   0.00000   1.89806
   A24        1.86406   0.00000   0.00000   0.00001   0.00001   1.86407
   A25        1.90014   0.00000   0.00000   0.00001   0.00001   1.90015
   A26        1.90002   0.00000   0.00000  -0.00001  -0.00001   1.90001
   A27        1.94513   0.00000   0.00000  -0.00001  -0.00001   1.94513
   A28        1.95394   0.00000   0.00000   0.00000   0.00000   1.95394
   A29        2.11579   0.00000   0.00000   0.00001   0.00001   2.11579
   A30        2.07350   0.00000   0.00000   0.00000   0.00000   2.07350
   A31        2.09315   0.00000   0.00000  -0.00001  -0.00001   2.09315
   A32        1.85587   0.00000   0.00000  -0.00001  -0.00001   1.85586
   A33        1.92462   0.00000   0.00001   0.00000   0.00001   1.92462
   A34        1.92147   0.00000   0.00000  -0.00002  -0.00002   1.92144
   A35        1.92304   0.00000  -0.00001   0.00001   0.00000   1.92304
   A36        1.86125   0.00000  -0.00001   0.00003   0.00002   1.86127
   A37        1.97301  -0.00001   0.00002  -0.00001   0.00000   1.97301
   A38        1.99878   0.00000   0.00000   0.00000   0.00000   1.99878
   A39        1.97331   0.00000  -0.00001   0.00000   0.00000   1.97330
   A40        1.90784   0.00000   0.00000   0.00000   0.00000   1.90785
   A41        1.87113   0.00000  -0.00001   0.00001   0.00001   1.87114
   A42        1.82896   0.00000   0.00000   0.00000   0.00000   1.82895
   A43        1.87464   0.00000   0.00002  -0.00002   0.00000   1.87464
   A44        1.98858   0.00000   0.00000  -0.00001  -0.00001   1.98857
   A45        1.69185   0.00000  -0.00001  -0.00003  -0.00004   1.69182
   A46        1.67516   0.00000   0.00000  -0.00001  -0.00002   1.67514
   A47        3.36701   0.00000  -0.00001  -0.00004  -0.00005   3.36696
   A48        3.15839  -0.00001  -0.00005  -0.00003  -0.00008   3.15830
    D1       -1.33209   0.00000   0.00002  -0.00002   0.00000  -1.33209
    D2        2.83404   0.00000   0.00001  -0.00002  -0.00001   2.83403
    D3        0.75263   0.00000   0.00001  -0.00001   0.00000   0.75263
    D4        1.77280   0.00000   0.00001  -0.00001   0.00000   1.77280
    D5       -0.34425   0.00000   0.00001  -0.00002  -0.00001  -0.34426
    D6       -2.42566   0.00000   0.00001  -0.00001   0.00000  -2.42566
    D7       -0.08839   0.00000   0.00000   0.00006   0.00006  -0.08833
    D8        3.08882   0.00000   0.00000   0.00006   0.00006   3.08888
    D9       -1.10206   0.00000   0.00001   0.00001   0.00002  -1.10204
   D10        3.08689   0.00000   0.00000   0.00001   0.00002   3.08690
   D11        1.01383   0.00000   0.00000   0.00001   0.00002   1.01385
   D12        0.98594   0.00000   0.00001   0.00002   0.00003   0.98597
   D13       -1.10830   0.00000   0.00001   0.00002   0.00003  -1.10827
   D14        3.10183   0.00000   0.00001   0.00002   0.00003   3.10186
   D15        3.10404   0.00000   0.00001   0.00000   0.00001   3.10405
   D16        1.00980   0.00000   0.00001   0.00000   0.00001   1.00981
   D17       -1.06325   0.00000   0.00001   0.00001   0.00001  -1.06324
   D18       -1.61720   0.00000  -0.00007  -0.00002  -0.00009  -1.61729
   D19        2.62959   0.00000  -0.00007  -0.00003  -0.00009   2.62950
   D20        0.46408   0.00000  -0.00006  -0.00002  -0.00008   0.46399
   D21        2.56045   0.00000  -0.00007  -0.00003  -0.00009   2.56035
   D22        0.52405   0.00000  -0.00007  -0.00003  -0.00010   0.52395
   D23       -1.64146   0.00000  -0.00006  -0.00003  -0.00009  -1.64155
   D24        0.44907   0.00000  -0.00006  -0.00002  -0.00009   0.44898
   D25       -1.58733   0.00000  -0.00006  -0.00003  -0.00009  -1.58742
   D26        2.53034   0.00000  -0.00006  -0.00003  -0.00008   2.53026
   D27        1.69198   0.00000   0.00006   0.00008   0.00014   1.69212
   D28       -2.47361   0.00000   0.00007   0.00007   0.00014  -2.47347
   D29       -0.46987   0.00000   0.00006   0.00007   0.00014  -0.46974
   D30        3.09972   0.00000  -0.00002   0.00006   0.00005   3.09976
   D31        0.94938   0.00000   0.00000   0.00004   0.00004   0.94942
   D32       -1.13783   0.00000  -0.00002   0.00006   0.00004  -1.13779
   D33        1.00617   0.00000  -0.00001   0.00006   0.00004   1.00621
   D34       -1.14417   0.00000   0.00000   0.00004   0.00004  -1.14413
   D35        3.05181   0.00000  -0.00001   0.00006   0.00004   3.05185
   D36       -1.12662   0.00000  -0.00002   0.00008   0.00006  -1.12656
   D37        3.00623   0.00000   0.00000   0.00006   0.00006   3.00629
   D38        0.91902   0.00000  -0.00002   0.00008   0.00006   0.91908
   D39       -2.46701   0.00000  -0.00001   0.00004   0.00003  -2.46699
   D40       -0.26265   0.00000  -0.00003   0.00005   0.00002  -0.26262
   D41        1.72593   0.00000  -0.00001   0.00004   0.00002   1.72595
   D42        0.71644   0.00000  -0.00001   0.00004   0.00003   0.71647
   D43        2.92081   0.00000  -0.00003   0.00005   0.00003   2.92084
   D44       -1.37381   0.00000  -0.00001   0.00004   0.00003  -1.37378
   D45        3.12659   0.00000  -0.00002   0.00004   0.00001   3.12661
   D46       -0.05585   0.00000  -0.00003   0.00004   0.00001  -0.05584
   D47       -1.50781   0.00000  -0.00005  -0.00005  -0.00010  -1.50791
   D48        2.55596   0.00000  -0.00004  -0.00006  -0.00010   2.55586
   D49        0.59838   0.00000  -0.00004  -0.00005  -0.00010   0.59828
   D50        0.53556   0.00000  -0.00005  -0.00005  -0.00010   0.53546
   D51       -1.68386   0.00000  -0.00004  -0.00006  -0.00010  -1.68396
   D52        2.64175   0.00000  -0.00005  -0.00006  -0.00010   2.64165
   D53        2.61610   0.00000  -0.00006  -0.00001  -0.00007   2.61602
   D54        0.39668   0.00000  -0.00005  -0.00002  -0.00007   0.39661
   D55       -1.56090   0.00000  -0.00006  -0.00001  -0.00007  -1.56097
   D56        0.11611   0.00000   0.00017   0.00003   0.00019   0.11630
   D57       -1.89021   0.00000   0.00018   0.00003   0.00020  -1.89000
   D58        2.27712   0.00000   0.00019  -0.00001   0.00018   2.27731
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.000628     0.001800     YES
 RMS     Displacement     0.000197     0.001200     YES
 Predicted change in Energy=-1.850786D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5171         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3118         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2115         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5284         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4722         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0865         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0848         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.085          -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0842         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0113         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0099         -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0302         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9598         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0842         -DE/DX =    0.0                 !
 ! R15   R(15,18)                1.0858         -DE/DX =    0.0                 !
 ! R16   R(15,19)                1.0856         -DE/DX =    0.0                 !
 ! R17   R(15,23)                1.5231         -DE/DX =    0.0                 !
 ! R18   R(16,20)                1.2178         -DE/DX =    0.0                 !
 ! R19   R(17,22)                1.0094         -DE/DX =    0.0                 !
 ! R20   R(20,23)                1.5179         -DE/DX =    0.0                 !
 ! R21   R(20,25)                1.3037         -DE/DX =    0.0                 !
 ! R22   R(21,22)                1.0125         -DE/DX =    0.0                 !
 ! R23   R(22,23)                1.4707         -DE/DX =    0.0                 !
 ! R24   R(22,27)                2.0231         -DE/DX =    0.0                 !
 ! R25   R(23,26)                1.0886         -DE/DX =    0.0                 !
 ! R26   R(24,25)                0.9595         -DE/DX =    0.0                 !
 ! R27   R(27,28)                2.2807         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             118.2387         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             122.3            -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            119.4283         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              109.8961         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              108.2066         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              108.552          -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              110.959          -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.2661         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              109.9204         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              110.8171         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              109.1399         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.05           -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.9585         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.945          -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              107.8591         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.0212         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.7848         -DE/DX =    0.0                 !
 ! A18   A(2,7,27)             113.9009         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.3224         -DE/DX =    0.0                 !
 ! A20   A(9,7,27)             106.3191         -DE/DX =    0.0                 !
 ! A21   A(10,7,27)            110.1729         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.7131         -DE/DX =    0.0                 !
 ! A23   A(14,15,18)           108.7507         -DE/DX =    0.0                 !
 ! A24   A(14,15,19)           106.8026         -DE/DX =    0.0                 !
 ! A25   A(14,15,23)           108.8701         -DE/DX =    0.0                 !
 ! A26   A(18,15,19)           108.8633         -DE/DX =    0.0                 !
 ! A27   A(18,15,23)           111.448          -DE/DX =    0.0                 !
 ! A28   A(19,15,23)           111.9527         -DE/DX =    0.0                 !
 ! A29   A(16,20,23)           121.2256         -DE/DX =    0.0                 !
 ! A30   A(16,20,25)           118.8031         -DE/DX =    0.0                 !
 ! A31   A(23,20,25)           119.9288         -DE/DX =    0.0                 !
 ! A32   A(17,22,21)           106.3337         -DE/DX =    0.0                 !
 ! A33   A(17,22,23)           110.2724         -DE/DX =    0.0                 !
 ! A34   A(17,22,27)           110.092          -DE/DX =    0.0                 !
 ! A35   A(21,22,23)           110.1819         -DE/DX =    0.0                 !
 ! A36   A(21,22,27)           106.6418         -DE/DX =    0.0                 !
 ! A37   A(23,22,27)           113.045          -DE/DX =    0.0                 !
 ! A38   A(15,23,20)           114.5219         -DE/DX =    0.0                 !
 ! A39   A(15,23,22)           113.0622         -DE/DX =    0.0                 !
 ! A40   A(15,23,26)           109.3114         -DE/DX =    0.0                 !
 ! A41   A(20,23,22)           107.2081         -DE/DX =    0.0                 !
 ! A42   A(20,23,26)           104.7915         -DE/DX =    0.0                 !
 ! A43   A(22,23,26)           107.4092         -DE/DX =    0.0                 !
 ! A44   A(20,25,24)           113.9373         -DE/DX =    0.0                 !
 ! A45   A(7,27,28)             96.9361         -DE/DX =    0.0                 !
 ! A46   A(22,27,28)            95.9795         -DE/DX =    0.0                 !
 ! A47   L(7,27,22,28,-1)      192.9156         -DE/DX =    0.0                 !
 ! A48   L(7,27,22,28,-2)      180.9622         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -76.3229         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           162.3788         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            43.1226         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           101.5741         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -19.7241         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)          -138.9803         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -5.0645         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         176.9763         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)            -63.1433         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,5)            176.8656         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,6)             58.0883         -DE/DX =    0.0                 !
 ! D12   D(7,2,3,4)             56.4902         -DE/DX =    0.0                 !
 ! D13   D(7,2,3,5)            -63.5009         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,6)            177.7218         -DE/DX =    0.0                 !
 ! D15   D(8,2,3,4)            177.8484         -DE/DX =    0.0                 !
 ! D16   D(8,2,3,5)             57.8573         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,6)            -60.92           -DE/DX =    0.0                 !
 ! D18   D(1,2,7,9)            -92.6585         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,10)           150.6644         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,27)            26.5896         -DE/DX =    0.0                 !
 ! D21   D(3,2,7,9)            146.7029         -DE/DX =    0.0                 !
 ! D22   D(3,2,7,10)            30.0258         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,27)           -94.049          -DE/DX =    0.0                 !
 ! D24   D(8,2,7,9)             25.7298         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,10)           -90.9473         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,27)           144.9779         -DE/DX =    0.0                 !
 ! D27   D(2,7,27,28)           96.9436         -DE/DX =    0.0                 !
 ! D28   D(9,7,27,28)         -141.7276         -DE/DX =    0.0                 !
 ! D29   D(10,7,27,28)         -26.9218         -DE/DX =    0.0                 !
 ! D30   D(14,15,23,20)        177.6006         -DE/DX =    0.0                 !
 ! D31   D(14,15,23,22)         54.3952         -DE/DX =    0.0                 !
 ! D32   D(14,15,23,26)        -65.1929         -DE/DX =    0.0                 !
 ! D33   D(18,15,23,20)         57.6493         -DE/DX =    0.0                 !
 ! D34   D(18,15,23,22)        -65.5561         -DE/DX =    0.0                 !
 ! D35   D(18,15,23,26)        174.8558         -DE/DX =    0.0                 !
 ! D36   D(19,15,23,20)        -64.5504         -DE/DX =    0.0                 !
 ! D37   D(19,15,23,22)        172.2442         -DE/DX =    0.0                 !
 ! D38   D(19,15,23,26)         52.656          -DE/DX =    0.0                 !
 ! D39   D(16,20,23,15)       -141.3495         -DE/DX =    0.0                 !
 ! D40   D(16,20,23,22)        -15.0485         -DE/DX =    0.0                 !
 ! D41   D(16,20,23,26)         98.8882         -DE/DX =    0.0                 !
 ! D42   D(25,20,23,15)         41.0491         -DE/DX =    0.0                 !
 ! D43   D(25,20,23,22)        167.35           -DE/DX =    0.0                 !
 ! D44   D(25,20,23,26)        -78.7132         -DE/DX =    0.0                 !
 ! D45   D(16,20,25,24)        179.1406         -DE/DX =    0.0                 !
 ! D46   D(23,20,25,24)         -3.2            -DE/DX =    0.0                 !
 ! D47   D(17,22,23,15)        -86.3912         -DE/DX =    0.0                 !
 ! D48   D(17,22,23,20)        146.4454         -DE/DX =    0.0                 !
 ! D49   D(17,22,23,26)         34.2847         -DE/DX =    0.0                 !
 ! D50   D(21,22,23,15)         30.6854         -DE/DX =    0.0                 !
 ! D51   D(21,22,23,20)        -96.478          -DE/DX =    0.0                 !
 ! D52   D(21,22,23,26)        151.3613         -DE/DX =    0.0                 !
 ! D53   D(27,22,23,15)        149.8912         -DE/DX =    0.0                 !
 ! D54   D(27,22,23,20)         22.7278         -DE/DX =    0.0                 !
 ! D55   D(27,22,23,26)        -89.4329         -DE/DX =    0.0                 !
 ! D56   D(17,22,27,28)          6.6527         -DE/DX =    0.0                 !
 ! D57   D(21,22,27,28)       -108.301          -DE/DX =    0.0                 !
 ! D58   D(23,22,27,28)        130.4695         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   14       0.293 Angstoms.
 Leave Link  103 at Thu Jul  1 17:28:17 2021, MaxMem=  4294967296 cpu:        45.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.096816    1.518628   -0.275144
      2          6           0       -2.726144    0.356272   -1.019785
      3          6           0       -3.833842   -0.266753   -0.170799
      4          1           0       -3.429408   -0.682145    0.746064
      5          1           0       -4.312002   -1.059752   -0.736199
      6          1           0       -4.591944    0.466837    0.079492
      7          7           0       -1.670947   -0.627546   -1.313014
      8          1           0       -3.152107    0.729662   -1.946901
      9          1           0       -1.277172   -0.450719   -2.227517
     10          1           0       -2.068965   -1.554993   -1.349868
     11          8           0       -2.756114    2.651462   -0.221709
     12          1           0       -3.563942    2.652719   -0.739954
     13          8           0       -1.033244    1.421352    0.296747
     14          1           0        4.036313    0.585292    1.789031
     15          6           0        3.807367    0.868633    0.767821
     16          8           0        1.137331    0.096530   -1.527820
     17          1           0        1.685134   -0.866518    1.778400
     18          1           0        3.449531    1.893758    0.761897
     19          1           0        4.738519    0.818709    0.212039
     20          6           0        2.302569    0.226611   -1.198523
     21          1           0        1.395337    0.705210    1.524164
     22          7           0        1.556902   -0.176301    1.053051
     23          6           0        2.761278   -0.089627    0.213453
     24          1           0        4.064258    0.693818   -1.758449
     25          8           0        3.170864    0.600996   -2.095995
     26          1           0        3.186769   -1.089652    0.150033
     27         29           0       -0.118648   -0.583296   -0.005227
     28         17           0       -0.833718   -2.289275    1.328824
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517107   0.000000
     3  C    2.493137   1.528375   0.000000
     4  H    2.768044   2.165898   1.084783   0.000000
     5  H    3.430403   2.144875   1.084971   1.765974   0.000000
     6  H    2.730877   2.168373   1.084213   1.765210   1.753338
     7  N    2.421694   1.472183   2.472436   2.708315   2.737643
     8  H    2.128585   1.086466   2.147590   3.053220   2.452174
     9  H    2.891696   2.051675   3.286410   3.678025   3.435861
    10  H    3.256218   2.047871   2.482852   2.646810   2.377618
    11  O    1.311808   2.430169   3.111281   3.535936   4.056920
    12  H    1.911718   2.460463   2.986654   3.653446   3.787090
    13  O    1.211490   2.394486   3.303278   3.219967   4.239470
    14  H    6.538135   7.326167   8.155136   7.644028   8.875659
    15  C    6.030725   6.792997   7.781913   7.401101   8.479675
    16  O    3.748502   3.905381   5.165853   5.160619   5.626622
    17  H    4.920276   5.365113   5.883723   5.220944   6.505859
    18  H    5.654922   6.608874   7.654100   7.345429   8.438537
    19  H    6.888327   7.579738   8.649287   8.321826   9.291916
    20  C    4.677235   5.033559   6.241407   6.120688   6.754333
    21  H    4.011769   4.855928   5.582286   5.080193   6.387335
    22  N    4.241054   4.787981   5.528662   5.021295   6.198865
    23  C    5.140651   5.641942   6.608678   6.241743   7.202380
    24  H    6.390566   6.838795   8.113156   8.020030   8.618685
    25  O    5.648540   5.999402   7.316097   7.299819   7.784627
    26  H    5.907637   6.198525   7.075951   6.655458   7.551018
    27  Cu   2.898981   2.951466   3.732329   3.396372   4.283170
    28  Cl   4.320678   4.012003   3.916658   3.108068   4.227826
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.415987   0.000000
     8  H    2.499695   2.106576   0.000000
     9  H    4.141487   1.011258   2.233254   0.000000
    10  H    3.535009   1.009918   2.597940   1.617599   0.000000
    11  O    2.869422   3.622213   2.612740   3.979203   4.408988
    12  H    2.550757   3.830400   2.307483   4.132007   4.506861
    13  O    3.690886   2.682532   3.162589   3.152151   3.555656
    14  H    8.796781   6.608061   8.102555   6.740853   7.190822
    15  C    8.437040   6.048168   7.471499   6.046922   6.699988
    16  O    5.961977   2.908066   4.356118   2.572719   3.611029
    17  H    6.638210   4.569161   6.310670   4.999552   4.934909
    18  H    8.195553   6.073015   7.230098   6.064230   6.841581
    19  H    9.338036   6.745272   8.181132   6.614486   7.376710
    20  C    7.016077   4.065897   5.528708   3.785782   4.723063
    21  H    6.163719   4.384964   5.720851   4.749061   5.036861
    22  N    6.258573   4.027516   5.656433   4.343893   4.563082
    23  C    7.375464   4.718482   6.348739   4.732632   5.284176
    24  H    8.852083   5.902286   7.218914   5.482778   6.545266
    25  O    8.062998   5.056235   6.326038   4.572574   5.714963
    26  H    7.933222   5.094257   6.920144   5.097819   5.485343
    27  Cu   4.595686   2.030245   3.833514   2.509647   2.560467
    28  Cl   4.825065   3.231347   5.021881   4.027966   3.039803
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959774   0.000000
    13  O    2.179507   2.999241   0.000000
    14  H    7.378969   8.272478   5.350356   0.000000
    15  C    6.872912   7.732563   4.894785   1.084236   0.000000
    16  O    4.836581   5.408955   3.129791   4.432210   3.604886
    17  H    6.008436   6.802936   3.849575   2.763314   2.921625
    18  H    6.328635   7.212515   4.531534   1.763916   1.085800
    19  H    7.727654   8.555743   5.803757   1.741976   1.085556
    20  C    5.694237   6.364922   3.845892   3.472751   2.557952
    21  H    4.906171   5.789082   2.813790   2.656932   2.533111
    22  N    5.312566   6.118926   3.135816   2.696140   2.497566
    23  C    6.176127   6.959731   4.085143   2.136276   1.523118
    24  H    7.260262   7.941288   5.544155   3.549249   2.545308
    25  O    6.545718   7.169800   4.906396   3.980286   2.945879
    26  H    7.032210   7.769782   4.912756   2.492684   2.145153
    27  Cu   4.179324   4.783478   2.224024   4.674255   4.256676
    28  Cl   5.523644   6.013092   3.856650   5.673810   5.641522
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.486924   0.000000
    18  H    3.717405   3.430086   0.000000
    19  H    4.064137   3.823171   1.766229   0.000000
    20  C    1.217841   3.230825   2.817472   2.876477   0.000000
    21  H    3.122765   1.618316   2.492671   3.593246   2.909493
    22  N    2.628948   1.009443   2.819921   3.438028   2.405814
    23  C    2.388282   2.052000   2.169861   2.175904   1.517925
    24  H    2.996138   4.539182   2.858302   2.086396   1.906658
    25  O    2.170845   4.401356   3.149038   2.798564   1.303671
    26  H    2.902140   2.226270   3.056821   2.460409   2.081577
    27  Cu   2.087566   2.552484   4.410915   5.060128   2.818190
    28  Cl   4.211593   2.927623   6.013767   6.477392   4.749049
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012478   0.000000
    23  C    2.053174   1.470700   0.000000
    24  H    4.230699   3.866325   2.489967   0.000000
    25  O    4.033473   3.622921   2.445050   0.959534   0.000000
    26  H    2.884266   2.075119   1.088630   2.755549   2.811261
    27  Cu   2.508273   2.023132   2.930103   4.711847   4.073665
    28  Cl   3.738152   3.202464   4.359645   6.513084   6.009970
                   26         27         28
    26  H    0.000000
    27  Cu   3.347579   0.000000
    28  Cl   4.358092   2.280655   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.43D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.014473   -1.410942    0.636975
      2          6           0        2.629307   -0.779171   -0.597714
      3          6           0        3.741603    0.186077   -0.189028
      4          1           0        3.343804    1.005434    0.400180
      5          1           0        4.209301    0.588306   -1.081570
      6          1           0        4.506588   -0.322617    0.386774
      7          7           0        1.565304   -0.075671   -1.332771
      8          1           0        3.048278   -1.567340   -1.217119
      9          1           0        1.163527   -0.687699   -2.030367
     10          1           0        1.957310    0.708102   -1.834732
     11          8           0        2.681120   -2.363779    1.244038
     12          1           0        3.483744   -2.624775    0.787047
     13          8           0        0.956074   -1.040035    1.095153
     14          1           0       -4.103354    0.430827    2.025241
     15          6           0       -3.882869   -0.326730    1.281560
     16          8           0       -1.240534   -0.810444   -1.122456
     17          1           0       -1.761236    1.681777    1.260053
     18          1           0       -3.518906   -1.216272    1.786741
     19          1           0       -4.819791   -0.562725    0.786671
     20          6           0       -2.401629   -0.757966   -0.758803
     21          1           0       -1.464467    0.194819    1.825588
     22          7           0       -1.636048    0.720769    0.977622
     23          6           0       -2.848173    0.224113    0.309005
     24          1           0       -4.165939   -1.443525   -0.988073
     25          8           0       -3.276528   -1.532436   -1.336995
     26          1           0       -3.280324    1.057126   -0.242764
     27         29           0        0.026391    0.542051   -0.161420
     28         17           0        0.744353    2.687333    0.127863
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7344450      0.3551993      0.2936398
 Leave Link  202 at Thu Jul  1 17:28:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41931-102.75015 -39.82088 -34.89065 -34.87254
 Alpha  occ. eigenvalues --  -34.85046 -19.80118 -19.79275 -19.75643 -19.74399
 Alpha  occ. eigenvalues --  -14.88049 -14.87776 -10.79567 -10.78513 -10.68784
 Alpha  occ. eigenvalues --  -10.68271 -10.61598 -10.61207  -9.82800  -7.47872
 Alpha  occ. eigenvalues --   -7.47556  -7.47538  -4.80274  -3.26360  -3.22823
 Alpha  occ. eigenvalues --   -3.18355  -1.31787  -1.30648  -1.22584  -1.21465
 Alpha  occ. eigenvalues --   -1.09043  -1.08643  -0.90951  -0.90594  -0.86857
 Alpha  occ. eigenvalues --   -0.80630  -0.79542  -0.76835  -0.75717  -0.67226
 Alpha  occ. eigenvalues --   -0.65671  -0.64772  -0.63267  -0.62587  -0.61397
 Alpha  occ. eigenvalues --   -0.60844  -0.59071  -0.58608  -0.57998  -0.57404
 Alpha  occ. eigenvalues --   -0.55659  -0.54479  -0.53735  -0.53450  -0.52264
 Alpha  occ. eigenvalues --   -0.51201  -0.50856  -0.49285  -0.48381  -0.47752
 Alpha  occ. eigenvalues --   -0.46468  -0.46271  -0.44529  -0.43709  -0.42996
 Alpha  occ. eigenvalues --   -0.42700  -0.41149  -0.39919  -0.34762  -0.34491
 Alpha  occ. eigenvalues --   -0.34260
 Alpha virt. eigenvalues --   -0.00771   0.00298   0.01173   0.01721   0.02130
 Alpha virt. eigenvalues --    0.02472   0.03448   0.03757   0.04023   0.05025
 Alpha virt. eigenvalues --    0.05771   0.05931   0.06232   0.06671   0.06722
 Alpha virt. eigenvalues --    0.07295   0.08036   0.08750   0.09587   0.09697
 Alpha virt. eigenvalues --    0.09957   0.10593   0.10960   0.11747   0.12153
 Alpha virt. eigenvalues --    0.12322   0.12685   0.13319   0.13422   0.13999
 Alpha virt. eigenvalues --    0.14588   0.14798   0.15163   0.15528   0.16124
 Alpha virt. eigenvalues --    0.16164   0.16422   0.16717   0.17516   0.17734
 Alpha virt. eigenvalues --    0.18081   0.18222   0.18609   0.19031   0.19275
 Alpha virt. eigenvalues --    0.19854   0.20138   0.20861   0.21166   0.22014
 Alpha virt. eigenvalues --    0.22461   0.23292   0.23603   0.24360   0.24536
 Alpha virt. eigenvalues --    0.24818   0.25293   0.25702   0.26099   0.27141
 Alpha virt. eigenvalues --    0.27288   0.27793   0.27957   0.28513   0.28916
 Alpha virt. eigenvalues --    0.29930   0.30322   0.31131   0.31444   0.32320
 Alpha virt. eigenvalues --    0.32576   0.32816   0.33129   0.33949   0.34316
 Alpha virt. eigenvalues --    0.34805   0.35287   0.36047   0.36965   0.37348
 Alpha virt. eigenvalues --    0.37522   0.38223   0.39132   0.39851   0.40456
 Alpha virt. eigenvalues --    0.41403   0.41726   0.42568   0.43847   0.44305
 Alpha virt. eigenvalues --    0.44628   0.46239   0.46811   0.47223   0.48104
 Alpha virt. eigenvalues --    0.48659   0.50144   0.51345   0.53809   0.54019
 Alpha virt. eigenvalues --    0.55767   0.58205   0.59260   0.59936   0.60688
 Alpha virt. eigenvalues --    0.62523   0.64803   0.73051   0.73777   0.74407
 Alpha virt. eigenvalues --    0.74823   0.77271   0.78221   0.78466   0.78958
 Alpha virt. eigenvalues --    0.80732   0.81731   0.82465   0.83299   0.84422
 Alpha virt. eigenvalues --    0.85423   0.85810   0.87043   0.88314   0.90459
 Alpha virt. eigenvalues --    0.92527   0.93349   0.95800   0.98438   0.99411
 Alpha virt. eigenvalues --    1.00610   1.02027   1.03205   1.03735   1.05101
 Alpha virt. eigenvalues --    1.06120   1.07522   1.07955   1.09191   1.09735
 Alpha virt. eigenvalues --    1.11646   1.11966   1.12661   1.13652   1.13898
 Alpha virt. eigenvalues --    1.15647   1.16510   1.17921   1.18721   1.20497
 Alpha virt. eigenvalues --    1.20786   1.22441   1.23394   1.24503   1.26868
 Alpha virt. eigenvalues --    1.27238   1.28153   1.29229   1.30199   1.31429
 Alpha virt. eigenvalues --    1.32290   1.34348   1.37109   1.38249   1.39353
 Alpha virt. eigenvalues --    1.41049   1.42589   1.43973   1.44883   1.46166
 Alpha virt. eigenvalues --    1.48390   1.49383   1.50418   1.51945   1.55224
 Alpha virt. eigenvalues --    1.55510   1.59906   1.60689   1.62871   1.63220
 Alpha virt. eigenvalues --    1.66273   1.67095   1.69503   1.70467   1.73529
 Alpha virt. eigenvalues --    1.75073   1.76302   1.81381   1.82118   1.84077
 Alpha virt. eigenvalues --    1.86414   1.87494   1.90833   1.91472   1.91889
 Alpha virt. eigenvalues --    1.93472   1.94106   1.97153   1.98299   2.00205
 Alpha virt. eigenvalues --    2.00901   2.01871   2.03693   2.04657   2.07328
 Alpha virt. eigenvalues --    2.08022   2.10113   2.12455   2.14080   2.14822
 Alpha virt. eigenvalues --    2.15014   2.16417   2.16915   2.18301   2.20471
 Alpha virt. eigenvalues --    2.22687   2.25043   2.25331   2.26453   2.27316
 Alpha virt. eigenvalues --    2.31106   2.33021   2.37470   2.38419   2.39509
 Alpha virt. eigenvalues --    2.40125   2.42147   2.43376   2.44780   2.45484
 Alpha virt. eigenvalues --    2.46279   2.47605   2.48600   2.49538   2.49982
 Alpha virt. eigenvalues --    2.51383   2.53371   2.53944   2.55925   2.57003
 Alpha virt. eigenvalues --    2.58263   2.59777   2.60594   2.63440   2.64233
 Alpha virt. eigenvalues --    2.65994   2.67147   2.68374   2.70910   2.71578
 Alpha virt. eigenvalues --    2.74253   2.76472   2.76809   2.78079   2.80118
 Alpha virt. eigenvalues --    2.81188   2.82823   2.84886   2.85479   2.86050
 Alpha virt. eigenvalues --    2.87927   2.88669   2.90472   2.92282   2.93936
 Alpha virt. eigenvalues --    2.98047   2.98520   3.00801   3.01939   3.02670
 Alpha virt. eigenvalues --    3.03284   3.04604   3.07698   3.10791   3.11701
 Alpha virt. eigenvalues --    3.17202   3.18143   3.21208   3.23464   3.35217
 Alpha virt. eigenvalues --    3.36795   3.40195   3.41379   3.48322   3.51116
 Alpha virt. eigenvalues --    3.53570   3.54193   3.60318   3.60948   3.64035
 Alpha virt. eigenvalues --    3.64443   3.66994   3.68178   3.69605   3.73649
 Alpha virt. eigenvalues --    4.02834   4.13002   4.18568   4.48369   4.50411
 Alpha virt. eigenvalues --    4.54346   4.60848   4.64729   4.65303   4.68214
 Alpha virt. eigenvalues --    4.69004   4.75837   4.84283   4.91560   4.94664
 Alpha virt. eigenvalues --    5.05516  40.79728
  Beta  occ. eigenvalues -- -325.41889-102.74945 -39.79233 -34.85061 -34.84538
  Beta  occ. eigenvalues --  -34.84121 -19.80117 -19.79276 -19.75506 -19.74376
  Beta  occ. eigenvalues --  -14.87838 -14.87570 -10.79569 -10.78510 -10.68788
  Beta  occ. eigenvalues --  -10.68277 -10.61593 -10.61207  -9.82731  -7.47638
  Beta  occ. eigenvalues --   -7.47515  -7.47499  -4.73798  -3.15921  -3.15221
  Beta  occ. eigenvalues --   -3.14492  -1.31708  -1.30635  -1.22392  -1.21432
  Beta  occ. eigenvalues --   -1.08679  -1.08300  -0.90833  -0.90501  -0.86298
  Beta  occ. eigenvalues --   -0.80574  -0.79525  -0.76687  -0.75671  -0.67062
  Beta  occ. eigenvalues --   -0.64760  -0.64155  -0.62717  -0.61634  -0.61185
  Beta  occ. eigenvalues --   -0.58853  -0.58427  -0.57529  -0.57271  -0.54356
  Beta  occ. eigenvalues --   -0.53334  -0.51823  -0.51419  -0.51041  -0.50478
  Beta  occ. eigenvalues --   -0.50434  -0.49139  -0.48369  -0.47466  -0.46481
  Beta  occ. eigenvalues --   -0.46233  -0.44403  -0.43958  -0.43292  -0.42081
  Beta  occ. eigenvalues --   -0.41844  -0.39809  -0.37382  -0.34253  -0.34018
  Beta virt. eigenvalues --   -0.03977  -0.00735   0.00338   0.01194   0.01732
  Beta virt. eigenvalues --    0.02139   0.02481   0.03462   0.03772   0.04044
  Beta virt. eigenvalues --    0.05063   0.05787   0.05958   0.06252   0.06677
  Beta virt. eigenvalues --    0.06772   0.07306   0.08077   0.08761   0.09657
  Beta virt. eigenvalues --    0.09705   0.09995   0.10625   0.10986   0.11759
  Beta virt. eigenvalues --    0.12175   0.12339   0.12719   0.13332   0.13466
  Beta virt. eigenvalues --    0.14030   0.14628   0.14821   0.15178   0.15572
  Beta virt. eigenvalues --    0.16155   0.16183   0.16471   0.16930   0.17524
  Beta virt. eigenvalues --    0.17747   0.18136   0.18232   0.18628   0.19071
  Beta virt. eigenvalues --    0.19295   0.19880   0.20156   0.20895   0.21237
  Beta virt. eigenvalues --    0.22058   0.22526   0.23360   0.23643   0.24434
  Beta virt. eigenvalues --    0.24589   0.24873   0.25366   0.25739   0.26190
  Beta virt. eigenvalues --    0.27210   0.27357   0.27832   0.28005   0.28561
  Beta virt. eigenvalues --    0.28936   0.30130   0.30344   0.31185   0.31484
  Beta virt. eigenvalues --    0.32352   0.32598   0.32879   0.33168   0.34001
  Beta virt. eigenvalues --    0.34353   0.34832   0.35314   0.36088   0.37028
  Beta virt. eigenvalues --    0.37423   0.37548   0.38298   0.39373   0.39917
  Beta virt. eigenvalues --    0.40545   0.41447   0.41762   0.42654   0.43923
  Beta virt. eigenvalues --    0.44425   0.44660   0.46272   0.46876   0.47277
  Beta virt. eigenvalues --    0.48205   0.48689   0.50199   0.51396   0.53902
  Beta virt. eigenvalues --    0.54081   0.55938   0.58362   0.59420   0.60073
  Beta virt. eigenvalues --    0.61001   0.62831   0.65028   0.73127   0.74046
  Beta virt. eigenvalues --    0.74505   0.74914   0.77339   0.78314   0.78563
  Beta virt. eigenvalues --    0.78998   0.80784   0.81780   0.82531   0.83347
  Beta virt. eigenvalues --    0.84713   0.85452   0.85881   0.87253   0.88387
  Beta virt. eigenvalues --    0.90627   0.92609   0.93480   0.95915   0.98661
  Beta virt. eigenvalues --    0.99565   1.00706   1.02121   1.03442   1.03842
  Beta virt. eigenvalues --    1.05356   1.06272   1.07601   1.08014   1.09358
  Beta virt. eigenvalues --    1.09846   1.11772   1.12084   1.12799   1.13751
  Beta virt. eigenvalues --    1.14056   1.15883   1.16613   1.18012   1.18952
  Beta virt. eigenvalues --    1.20612   1.20900   1.22520   1.23518   1.24544
  Beta virt. eigenvalues --    1.26928   1.27320   1.28201   1.29353   1.30273
  Beta virt. eigenvalues --    1.31513   1.32342   1.34394   1.37291   1.38318
  Beta virt. eigenvalues --    1.39640   1.41211   1.42683   1.44033   1.44954
  Beta virt. eigenvalues --    1.46253   1.48441   1.49548   1.50498   1.52058
  Beta virt. eigenvalues --    1.55318   1.55566   1.60036   1.60784   1.62966
  Beta virt. eigenvalues --    1.63316   1.66442   1.67219   1.69590   1.70532
  Beta virt. eigenvalues --    1.73725   1.75487   1.76420   1.81491   1.82271
  Beta virt. eigenvalues --    1.84252   1.86485   1.87652   1.90918   1.91518
  Beta virt. eigenvalues --    1.92110   1.93562   1.94247   1.97204   1.98356
  Beta virt. eigenvalues --    2.00290   2.01029   2.02023   2.03874   2.04730
  Beta virt. eigenvalues --    2.07592   2.08143   2.10326   2.12549   2.14132
  Beta virt. eigenvalues --    2.14905   2.15119   2.16642   2.17023   2.18510
  Beta virt. eigenvalues --    2.20647   2.22946   2.25105   2.25435   2.26496
  Beta virt. eigenvalues --    2.27415   2.31827   2.33235   2.37605   2.38675
  Beta virt. eigenvalues --    2.39693   2.40352   2.42526   2.43956   2.45109
  Beta virt. eigenvalues --    2.45741   2.46589   2.47775   2.48756   2.49866
  Beta virt. eigenvalues --    2.50160   2.51510   2.53528   2.54224   2.56359
  Beta virt. eigenvalues --    2.57682   2.58591   2.60087   2.61086   2.63966
  Beta virt. eigenvalues --    2.64784   2.66587   2.67568   2.68704   2.71119
  Beta virt. eigenvalues --    2.72174   2.74518   2.76675   2.76948   2.78437
  Beta virt. eigenvalues --    2.80420   2.81340   2.83170   2.84948   2.85593
  Beta virt. eigenvalues --    2.86161   2.88125   2.88827   2.91263   2.93947
  Beta virt. eigenvalues --    2.94837   2.98451   2.99469   3.01008   3.02059
  Beta virt. eigenvalues --    3.03337   3.03576   3.05667   3.07828   3.10982
  Beta virt. eigenvalues --    3.12030   3.17313   3.18252   3.21267   3.23514
  Beta virt. eigenvalues --    3.35244   3.36889   3.40206   3.41383   3.48406
  Beta virt. eigenvalues --    3.51170   3.53720   3.54230   3.60336   3.60956
  Beta virt. eigenvalues --    3.64052   3.64464   3.67018   3.68225   3.69676
  Beta virt. eigenvalues --    3.73731   4.03492   4.14547   4.20321   4.48428
  Beta virt. eigenvalues --    4.50473   4.54413   4.60994   4.64770   4.65406
  Beta virt. eigenvalues --    4.68249   4.69079   4.75928   4.84373   4.91596
  Beta virt. eigenvalues --    4.94739   5.05602  40.81646
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.465490  -0.757608   0.238477  -0.037160   0.009093   0.009851
     2  C   -0.757608   7.406114  -0.629163   0.032824  -0.069741  -0.109442
     3  C    0.238477  -0.629163   5.641230   0.359811   0.435145   0.453069
     4  H   -0.037160   0.032824   0.359811   0.540012  -0.044441  -0.044305
     5  H    0.009093  -0.069741   0.435145  -0.044441   0.517132  -0.015387
     6  H    0.009851  -0.109442   0.453069  -0.044305  -0.015387   0.528308
     7  N    0.208963  -0.395248   0.164784  -0.005624  -0.006087   0.016500
     8  H   -0.150645   0.604522  -0.094999   0.021765  -0.018718  -0.015282
     9  H    0.022788  -0.042008  -0.006257   0.000953   0.000979  -0.001456
    10  H    0.003052  -0.076413   0.019418  -0.000798   0.001097   0.001165
    11  O    0.291945  -0.078760  -0.004034  -0.003898  -0.000185   0.012272
    12  H   -0.034825   0.029911  -0.003825   0.000250   0.003111  -0.000860
    13  O    0.428589  -0.075096  -0.027363   0.007298  -0.000752  -0.002551
    14  H    0.000228  -0.000745   0.000105  -0.000042   0.000004   0.000001
    15  C   -0.012867   0.007858  -0.000954  -0.000109  -0.000025   0.000090
    16  O    0.012282  -0.002637   0.005681   0.001032   0.000028  -0.000079
    17  H   -0.000677   0.005346  -0.001218   0.000660  -0.000105  -0.000026
    18  H   -0.000678   0.000273  -0.000127   0.000038  -0.000005  -0.000013
    19  H   -0.000264   0.000417  -0.000027  -0.000023   0.000001   0.000006
    20  C    0.049752  -0.014093   0.002897   0.000617   0.000734   0.000396
    21  H    0.005917   0.004714  -0.002059   0.001166   0.000038  -0.000212
    22  N    0.035254   0.009585  -0.005418   0.001078   0.000083   0.000461
    23  C    0.002673  -0.030968   0.006263  -0.002301  -0.000357   0.000079
    24  H    0.001711  -0.000843   0.000127   0.000023   0.000015  -0.000005
    25  O    0.001678  -0.000749   0.000089   0.000015   0.000005  -0.000005
    26  H    0.001121  -0.001276  -0.000081   0.000032  -0.000026  -0.000013
    27  Cu  -0.424571   0.258751  -0.063446  -0.020024   0.000515   0.007953
    28  Cl  -0.028162  -0.011875   0.008487  -0.003772   0.002157  -0.001520
               7          8          9         10         11         12
     1  C    0.208963  -0.150645   0.022788   0.003052   0.291945  -0.034825
     2  C   -0.395248   0.604522  -0.042008  -0.076413  -0.078760   0.029911
     3  C    0.164784  -0.094999  -0.006257   0.019418  -0.004034  -0.003825
     4  H   -0.005624   0.021765   0.000953  -0.000798  -0.003898   0.000250
     5  H   -0.006087  -0.018718   0.000979   0.001097  -0.000185   0.003111
     6  H    0.016500  -0.015282  -0.001456   0.001165   0.012272  -0.000860
     7  N    7.378690  -0.118856   0.334750   0.356120   0.006245   0.006010
     8  H   -0.118856   0.542051  -0.007122   0.001722   0.005232  -0.011166
     9  H    0.334750  -0.007122   0.335633  -0.023047  -0.000305   0.002137
    10  H    0.356120   0.001722  -0.023047   0.340128  -0.000568  -0.000846
    11  O    0.006245   0.005232  -0.000305  -0.000568   8.069647   0.219879
    12  H    0.006010  -0.011166   0.002137  -0.000846   0.219879   0.351043
    13  O    0.033500   0.004891   0.002962   0.002957  -0.076444   0.011236
    14  H    0.000476  -0.000036   0.000104   0.000059   0.000049   0.000006
    15  C   -0.019133   0.000396  -0.001460  -0.000682  -0.000009  -0.000205
    16  O    0.019573  -0.000247   0.002038  -0.000804   0.000631   0.000601
    17  H    0.000601   0.000347   0.000078  -0.000576  -0.000099  -0.000054
    18  H    0.000263   0.000045   0.000008   0.000024  -0.000036  -0.000005
    19  H   -0.001012   0.000029  -0.000105  -0.000109  -0.000027  -0.000016
    20  C    0.089994  -0.004835   0.013292  -0.002860   0.002390   0.001360
    21  H    0.002494  -0.000076   0.000870  -0.000041  -0.001197   0.000427
    22  N    0.019541  -0.000337   0.002946  -0.004166  -0.000072   0.000319
    23  C   -0.016023  -0.000286  -0.007486   0.004749   0.001061  -0.000280
    24  H    0.001579  -0.000171   0.000845  -0.000016   0.000065   0.000053
    25  O   -0.000471  -0.000083  -0.000978   0.000033   0.000023   0.000032
    26  H    0.005588  -0.000047   0.000332   0.000638   0.000065   0.000022
    27  Cu  -0.505320   0.036378  -0.050419   0.000013  -0.015312  -0.012818
    28  Cl  -0.050377  -0.000954   0.004159   0.001513  -0.001948  -0.000107
              13         14         15         16         17         18
     1  C    0.428589   0.000228  -0.012867   0.012282  -0.000677  -0.000678
     2  C   -0.075096  -0.000745   0.007858  -0.002637   0.005346   0.000273
     3  C   -0.027363   0.000105  -0.000954   0.005681  -0.001218  -0.000127
     4  H    0.007298  -0.000042  -0.000109   0.001032   0.000660   0.000038
     5  H   -0.000752   0.000004  -0.000025   0.000028  -0.000105  -0.000005
     6  H   -0.002551   0.000001   0.000090  -0.000079  -0.000026  -0.000013
     7  N    0.033500   0.000476  -0.019133   0.019573   0.000601   0.000263
     8  H    0.004891  -0.000036   0.000396  -0.000247   0.000347   0.000045
     9  H    0.002962   0.000104  -0.001460   0.002038   0.000078   0.000008
    10  H    0.002957   0.000059  -0.000682  -0.000804  -0.000576   0.000024
    11  O   -0.076444   0.000049  -0.000009   0.000631  -0.000099  -0.000036
    12  H    0.011236   0.000006  -0.000205   0.000601  -0.000054  -0.000005
    13  O    8.045755   0.000680  -0.002409  -0.021214  -0.001048  -0.000267
    14  H    0.000680   0.503715   0.461267  -0.000679  -0.004506  -0.031914
    15  C   -0.002409   0.461267   5.505856   0.007408  -0.016497   0.355822
    16  O   -0.021214  -0.000679   0.007408   7.978178   0.001814   0.000412
    17  H   -0.001048  -0.004506  -0.016497   0.001814   0.323818   0.005852
    18  H   -0.000267  -0.031914   0.355822   0.000412   0.005852   0.512909
    19  H   -0.000491  -0.028012   0.408848  -0.001061  -0.000597  -0.034634
    20  C    0.006620  -0.028415  -0.042954   0.382436   0.015989   0.004343
    21  H    0.000959  -0.002805   0.013152   0.006993  -0.018601   0.001201
    22  N   -0.000081  -0.014591  -0.046043   0.017872   0.344128   0.003397
    23  C    0.017591  -0.056333   0.036643  -0.140421  -0.061952  -0.031881
    24  H    0.000552   0.005198   0.010052   0.008128  -0.000668  -0.003904
    25  O    0.000641   0.000356  -0.025392  -0.050364  -0.000427  -0.002277
    26  H    0.001858  -0.004153  -0.046513   0.001915  -0.003623   0.006520
    27  Cu   0.101764   0.000098  -0.072881   0.190660   0.000135   0.014174
    28  Cl  -0.022884  -0.000057   0.009617  -0.006824   0.007409  -0.000445
              19         20         21         22         23         24
     1  C   -0.000264   0.049752   0.005917   0.035254   0.002673   0.001711
     2  C    0.000417  -0.014093   0.004714   0.009585  -0.030968  -0.000843
     3  C   -0.000027   0.002897  -0.002059  -0.005418   0.006263   0.000127
     4  H   -0.000023   0.000617   0.001166   0.001078  -0.002301   0.000023
     5  H    0.000001   0.000734   0.000038   0.000083  -0.000357   0.000015
     6  H    0.000006   0.000396  -0.000212   0.000461   0.000079  -0.000005
     7  N   -0.001012   0.089994   0.002494   0.019541  -0.016023   0.001579
     8  H    0.000029  -0.004835  -0.000076  -0.000337  -0.000286  -0.000171
     9  H   -0.000105   0.013292   0.000870   0.002946  -0.007486   0.000845
    10  H   -0.000109  -0.002860  -0.000041  -0.004166   0.004749  -0.000016
    11  O   -0.000027   0.002390  -0.001197  -0.000072   0.001061   0.000065
    12  H   -0.000016   0.001360   0.000427   0.000319  -0.000280   0.000053
    13  O   -0.000491   0.006620   0.000959  -0.000081   0.017591   0.000552
    14  H   -0.028012  -0.028415  -0.002805  -0.014591  -0.056333   0.005198
    15  C    0.408848  -0.042954   0.013152  -0.046043   0.036643   0.010052
    16  O   -0.001061   0.382436   0.006993   0.017872  -0.140421   0.008128
    17  H   -0.000597   0.015989  -0.018601   0.344128  -0.061952  -0.000668
    18  H   -0.034634   0.004343   0.001201   0.003397  -0.031881  -0.003904
    19  H    0.561764   0.048257  -0.000899   0.015704  -0.085659  -0.001240
    20  C    0.048257   5.685417   0.044641   0.184312  -0.607512  -0.053403
    21  H   -0.000899   0.044641   0.339246   0.367650  -0.100517   0.000794
    22  N    0.015704   0.184312   0.367650   7.166438  -0.126357   0.003661
    23  C   -0.085659  -0.607512  -0.100517  -0.126357   6.568279   0.029363
    24  H   -0.001240  -0.053403   0.000794   0.003661   0.029363   0.363287
    25  O    0.000268   0.326255   0.000605   0.003827  -0.047062   0.212860
    26  H   -0.015666  -0.031635   0.008203  -0.042829   0.376544  -0.001748
    27  Cu  -0.005508  -0.689850  -0.071899  -0.348811   0.300778  -0.016565
    28  Cl   0.000888  -0.020579  -0.006081  -0.001598  -0.012747  -0.000485
              25         26         27         28
     1  C    0.001678   0.001121  -0.424571  -0.028162
     2  C   -0.000749  -0.001276   0.258751  -0.011875
     3  C    0.000089  -0.000081  -0.063446   0.008487
     4  H    0.000015   0.000032  -0.020024  -0.003772
     5  H    0.000005  -0.000026   0.000515   0.002157
     6  H   -0.000005  -0.000013   0.007953  -0.001520
     7  N   -0.000471   0.005588  -0.505320  -0.050377
     8  H   -0.000083  -0.000047   0.036378  -0.000954
     9  H   -0.000978   0.000332  -0.050419   0.004159
    10  H    0.000033   0.000638   0.000013   0.001513
    11  O    0.000023   0.000065  -0.015312  -0.001948
    12  H    0.000032   0.000022  -0.012818  -0.000107
    13  O    0.000641   0.001858   0.101764  -0.022884
    14  H    0.000356  -0.004153   0.000098  -0.000057
    15  C   -0.025392  -0.046513  -0.072881   0.009617
    16  O   -0.050364   0.001915   0.190660  -0.006824
    17  H   -0.000427  -0.003623   0.000135   0.007409
    18  H   -0.002277   0.006520   0.014174  -0.000445
    19  H    0.000268  -0.015666  -0.005508   0.000888
    20  C    0.326255  -0.031635  -0.689850  -0.020579
    21  H    0.000605   0.008203  -0.071899  -0.006081
    22  N    0.003827  -0.042829  -0.348811  -0.001598
    23  C   -0.047062   0.376544   0.300778  -0.012747
    24  H    0.212860  -0.001748  -0.016565  -0.000485
    25  O    7.993631   0.001477  -0.029268  -0.000520
    26  H    0.001477   0.492262   0.018699  -0.007997
    27  Cu  -0.029268   0.018699  30.154631   0.169139
    28  Cl  -0.000520  -0.007997   0.169139  17.475295
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.016340   0.012432  -0.001640   0.001570  -0.001036  -0.000576
     2  C    0.012432  -0.002597   0.001808   0.000573  -0.001130  -0.001437
     3  C   -0.001640   0.001808  -0.005339  -0.000960   0.001051   0.001435
     4  H    0.001570   0.000573  -0.000960  -0.000445   0.000036   0.000079
     5  H   -0.001036  -0.001130   0.001051   0.000036  -0.000157   0.000077
     6  H   -0.000576  -0.001437   0.001435   0.000079   0.000077  -0.000039
     7  N   -0.001949  -0.003853  -0.000768   0.000458   0.000290  -0.000005
     8  H    0.003097   0.003282  -0.002298  -0.000183   0.000087  -0.000049
     9  H   -0.002535  -0.001896   0.001875   0.000123  -0.000057  -0.000023
    10  H    0.001012  -0.001372   0.000309  -0.000142   0.000212   0.000053
    11  O    0.000719  -0.002368   0.001254  -0.000022   0.000063   0.000048
    12  H    0.000151   0.001296  -0.000823   0.000025  -0.000052  -0.000089
    13  O    0.001861  -0.004449   0.001990  -0.000316   0.000273   0.000143
    14  H    0.000068  -0.000010  -0.000006  -0.000003   0.000001   0.000000
    15  C   -0.000626   0.000107   0.000126   0.000016  -0.000006   0.000000
    16  O   -0.001785  -0.003895   0.001457  -0.000296   0.000138   0.000069
    17  H    0.000057  -0.000275   0.000118  -0.000043   0.000006   0.000007
    18  H    0.000149  -0.000031  -0.000013  -0.000003   0.000002   0.000001
    19  H   -0.000146   0.000044   0.000009   0.000005  -0.000001   0.000000
    20  C   -0.007031   0.000223   0.001657   0.000155  -0.000079  -0.000012
    21  H   -0.000701  -0.000176   0.000262  -0.000070  -0.000001   0.000018
    22  N   -0.002068   0.002564  -0.000214   0.000327  -0.000131  -0.000061
    23  C    0.006957  -0.000769  -0.001329  -0.000193   0.000091   0.000012
    24  H    0.000086  -0.000036  -0.000003  -0.000004   0.000001   0.000000
    25  O    0.000031  -0.000108   0.000010  -0.000005   0.000003   0.000001
    26  H    0.000278  -0.000093  -0.000025  -0.000015   0.000008   0.000001
    27  Cu   0.010724  -0.002908   0.000291  -0.000455   0.000179   0.000108
    28  Cl  -0.002492   0.000149  -0.000076   0.000238   0.000079   0.000080
               7          8          9         10         11         12
     1  C   -0.001949   0.003097  -0.002535   0.001012   0.000719   0.000151
     2  C   -0.003853   0.003282  -0.001896  -0.001372  -0.002368   0.001296
     3  C   -0.000768  -0.002298   0.001875   0.000309   0.001254  -0.000823
     4  H    0.000458  -0.000183   0.000123  -0.000142  -0.000022   0.000025
     5  H    0.000290   0.000087  -0.000057   0.000212   0.000063  -0.000052
     6  H   -0.000005  -0.000049  -0.000023   0.000053   0.000048  -0.000089
     7  N    0.152586  -0.002768  -0.003290  -0.002983   0.000659  -0.000154
     8  H   -0.002768   0.002575   0.000222  -0.000442  -0.000266   0.000248
     9  H   -0.003290   0.000222  -0.002569   0.000730   0.000059  -0.000042
    10  H   -0.002983  -0.000442   0.000730  -0.002997   0.000031   0.000003
    11  O    0.000659  -0.000266   0.000059   0.000031  -0.000085  -0.000395
    12  H   -0.000154   0.000248  -0.000042   0.000003  -0.000395   0.000509
    13  O   -0.009209  -0.000613   0.000598  -0.000131   0.000547  -0.000108
    14  H    0.000024  -0.000003   0.000010  -0.000010  -0.000001   0.000001
    15  C   -0.000274   0.000034  -0.000121   0.000081   0.000005  -0.000011
    16  O   -0.017990  -0.000135   0.001815   0.000240   0.000145  -0.000066
    17  H   -0.000303  -0.000009   0.000028   0.000010   0.000005  -0.000003
    18  H    0.000040  -0.000004   0.000026  -0.000011  -0.000006   0.000001
    19  H   -0.000073   0.000007  -0.000033   0.000020   0.000001  -0.000001
    20  C   -0.003669   0.000233  -0.002295   0.000902   0.000221  -0.000065
    21  H   -0.000602  -0.000009  -0.000012   0.000039   0.000065  -0.000013
    22  N    0.008181   0.000135  -0.001171   0.000163   0.000009  -0.000003
    23  C    0.002791  -0.000298   0.001887  -0.000759  -0.000174   0.000061
    24  H    0.000038  -0.000009   0.000018  -0.000016   0.000000   0.000001
    25  O   -0.000231  -0.000001   0.000114  -0.000012   0.000000  -0.000001
    26  H    0.000038  -0.000017   0.000096  -0.000068  -0.000003   0.000001
    27  Cu  -0.024487  -0.000735   0.003311   0.001943  -0.000960  -0.000066
    28  Cl  -0.012938   0.000100   0.000365  -0.000021   0.000048   0.000003
              13         14         15         16         17         18
     1  C    0.001861   0.000068  -0.000626  -0.001785   0.000057   0.000149
     2  C   -0.004449  -0.000010   0.000107  -0.003895  -0.000275  -0.000031
     3  C    0.001990  -0.000006   0.000126   0.001457   0.000118  -0.000013
     4  H   -0.000316  -0.000003   0.000016  -0.000296  -0.000043  -0.000003
     5  H    0.000273   0.000001  -0.000006   0.000138   0.000006   0.000002
     6  H    0.000143   0.000000   0.000000   0.000069   0.000007   0.000001
     7  N   -0.009209   0.000024  -0.000274  -0.017990  -0.000303   0.000040
     8  H   -0.000613  -0.000003   0.000034  -0.000135  -0.000009  -0.000004
     9  H    0.000598   0.000010  -0.000121   0.001815   0.000028   0.000026
    10  H   -0.000131  -0.000010   0.000081   0.000240   0.000010  -0.000011
    11  O    0.000547  -0.000001   0.000005   0.000145   0.000005  -0.000006
    12  H   -0.000108   0.000001  -0.000011  -0.000066  -0.000003   0.000001
    13  O    0.011976  -0.000043   0.000348   0.005710   0.000213  -0.000074
    14  H   -0.000043   0.000125   0.000425  -0.000132  -0.000046  -0.000156
    15  C    0.000348   0.000425  -0.000139   0.001539  -0.000187   0.000399
    16  O    0.005710  -0.000132   0.001539   0.064199   0.000323  -0.000094
    17  H    0.000213  -0.000046  -0.000187   0.000323  -0.002666  -0.000005
    18  H   -0.000074  -0.000156   0.000399  -0.000094  -0.000005  -0.000346
    19  H    0.000065   0.000225  -0.000153   0.000406   0.000076   0.000479
    20  C    0.002638   0.001887  -0.006585   0.007895   0.000370   0.002126
    21  H    0.000835   0.000071  -0.000254   0.000047   0.000306   0.000149
    22  N   -0.004779  -0.000133  -0.004756  -0.016155  -0.002704   0.000629
    23  C   -0.002859  -0.001327   0.006847  -0.008337  -0.000032  -0.002300
    24  H   -0.000035  -0.000041  -0.000257  -0.000301  -0.000032  -0.000096
    25  O    0.000073  -0.000064   0.000968   0.000346   0.000042  -0.000054
    26  H   -0.000118  -0.000311   0.000583  -0.000057   0.000154  -0.000203
    27  Cu  -0.006550  -0.000362   0.003864  -0.019432   0.000964  -0.000501
    28  Cl   0.002289  -0.000043   0.000426   0.003408   0.000332  -0.000037
              19         20         21         22         23         24
     1  C   -0.000146  -0.007031  -0.000701  -0.002068   0.006957   0.000086
     2  C    0.000044   0.000223  -0.000176   0.002564  -0.000769  -0.000036
     3  C    0.000009   0.001657   0.000262  -0.000214  -0.001329  -0.000003
     4  H    0.000005   0.000155  -0.000070   0.000327  -0.000193  -0.000004
     5  H   -0.000001  -0.000079  -0.000001  -0.000131   0.000091   0.000001
     6  H    0.000000  -0.000012   0.000018  -0.000061   0.000012   0.000000
     7  N   -0.000073  -0.003669  -0.000602   0.008181   0.002791   0.000038
     8  H    0.000007   0.000233  -0.000009   0.000135  -0.000298  -0.000009
     9  H   -0.000033  -0.002295  -0.000012  -0.001171   0.001887   0.000018
    10  H    0.000020   0.000902   0.000039   0.000163  -0.000759  -0.000016
    11  O    0.000001   0.000221   0.000065   0.000009  -0.000174   0.000000
    12  H   -0.000001  -0.000065  -0.000013  -0.000003   0.000061   0.000001
    13  O    0.000065   0.002638   0.000835  -0.004779  -0.002859  -0.000035
    14  H    0.000225   0.001887   0.000071  -0.000133  -0.001327  -0.000041
    15  C   -0.000153  -0.006585  -0.000254  -0.004756   0.006847  -0.000257
    16  O    0.000406   0.007895   0.000047  -0.016155  -0.008337  -0.000301
    17  H    0.000076   0.000370   0.000306  -0.002704  -0.000032  -0.000032
    18  H    0.000479   0.002126   0.000149   0.000629  -0.002300  -0.000096
    19  H    0.000081  -0.006404  -0.000076  -0.000548   0.004839   0.000026
    20  C   -0.006404  -0.071299  -0.002136  -0.024095   0.070313   0.003140
    21  H   -0.000076  -0.002136  -0.002666  -0.004214   0.002837  -0.000012
    22  N   -0.000548  -0.024095  -0.004214   0.130938   0.019285   0.000188
    23  C    0.004839   0.070313   0.002837   0.019285  -0.068172  -0.001741
    24  H    0.000026   0.003140  -0.000012   0.000188  -0.001741   0.000778
    25  O    0.000519   0.001367   0.000011   0.000510  -0.003759  -0.000959
    26  H    0.000806   0.005324   0.000226   0.001531  -0.005447  -0.000290
    27  Cu   0.000589   0.020897   0.003291  -0.018402  -0.020163   0.000144
    28  Cl   0.000058   0.000811   0.000032  -0.008707  -0.000538   0.000013
              25         26         27         28
     1  C    0.000031   0.000278   0.010724  -0.002492
     2  C   -0.000108  -0.000093  -0.002908   0.000149
     3  C    0.000010  -0.000025   0.000291  -0.000076
     4  H   -0.000005  -0.000015  -0.000455   0.000238
     5  H    0.000003   0.000008   0.000179   0.000079
     6  H    0.000001   0.000001   0.000108   0.000080
     7  N   -0.000231   0.000038  -0.024487  -0.012938
     8  H   -0.000001  -0.000017  -0.000735   0.000100
     9  H    0.000114   0.000096   0.003311   0.000365
    10  H   -0.000012  -0.000068   0.001943  -0.000021
    11  O    0.000000  -0.000003  -0.000960   0.000048
    12  H   -0.000001   0.000001  -0.000066   0.000003
    13  O    0.000073  -0.000118  -0.006550   0.002289
    14  H   -0.000064  -0.000311  -0.000362  -0.000043
    15  C    0.000968   0.000583   0.003864   0.000426
    16  O    0.000346  -0.000057  -0.019432   0.003408
    17  H    0.000042   0.000154   0.000964   0.000332
    18  H   -0.000054  -0.000203  -0.000501  -0.000037
    19  H    0.000519   0.000806   0.000589   0.000058
    20  C    0.001367   0.005324   0.020897   0.000811
    21  H    0.000011   0.000226   0.003291   0.000032
    22  N    0.000510   0.001531  -0.018402  -0.008707
    23  C   -0.003759  -0.005447  -0.020163  -0.000538
    24  H   -0.000959  -0.000290   0.000144   0.000013
    25  O    0.002578  -0.000077  -0.001756   0.000032
    26  H   -0.000077  -0.000968  -0.001303  -0.000088
    27  Cu  -0.001756  -0.001303   0.806513   0.006540
    28  Cl   0.000032  -0.000088   0.006540   0.089781
 Mulliken charges and spin densities:
               1          2
     1  C    0.658593   0.000266
     2  C   -0.063649  -0.004925
     3  C   -0.496614   0.000156
     4  H    0.194925   0.000448
     5  H    0.185692  -0.000057
     6  H    0.161004  -0.000163
     7  N   -0.527521   0.079558
     8  H    0.206482   0.002180
     9  H    0.415770  -0.002767
    10  H    0.378236  -0.003217
    11  O   -0.426612  -0.000401
    12  H    0.438613   0.000406
    13  O   -0.437251   0.000274
    14  H    0.199942   0.000146
    15  C   -0.528875   0.002397
    16  O   -0.413353   0.019061
    17  H    0.404496  -0.003295
    18  H    0.200905   0.000068
    19  H    0.139165   0.000815
    20  C    0.636434  -0.003511
    21  H    0.405315  -0.002753
    22  N   -0.585955   0.076321
    23  C   -0.015882  -0.002275
    24  H    0.440733   0.000601
    25  O   -0.384198  -0.000422
    26  H    0.240331  -0.000037
    27  Cu   0.073005   0.761279
    28  Cl  -0.499732   0.079845
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.658593   0.000266
     2  C    0.142833  -0.002745
     3  C    0.045006   0.000385
     7  N    0.266485   0.073575
    11  O    0.012001   0.000006
    13  O   -0.437251   0.000274
    15  C    0.011137   0.003427
    16  O   -0.413353   0.019061
    20  C    0.636434  -0.003511
    22  N    0.223856   0.070272
    23  C    0.224449  -0.002312
    25  O    0.056535   0.000179
    27  Cu   0.073005   0.761279
    28  Cl  -0.499732   0.079845
 APT charges:
               1
     1  C    1.576000
     2  C    0.270565
     3  C    0.027227
     4  H    0.036945
     5  H    0.014658
     6  H    0.020525
     7  N   -0.687537
     8  H   -0.011610
     9  H    0.248700
    10  H    0.257208
    11  O   -0.973039
    12  H    0.436809
    13  O   -1.175101
    14  H    0.030110
    15  C    0.010744
    16  O   -1.227701
    17  H    0.264452
    18  H    0.014566
    19  H   -0.002594
    20  C    1.609353
    21  H    0.250655
    22  N   -0.678501
    23  C    0.279222
    24  H    0.458412
    25  O   -0.986581
    26  H    0.034061
    27  Cu   1.820758
    28  Cl  -0.918308
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.576000
     2  C    0.258956
     3  C    0.099355
     7  N   -0.181629
    11  O   -0.536230
    13  O   -1.175101
    15  C    0.052826
    16  O   -1.227701
    20  C    1.609353
    22  N   -0.163394
    23  C    0.313282
    25  O   -0.528169
    27  Cu   1.820758
    28  Cl  -0.918308
 Electronic spatial extent (au):  <R**2>=           3931.8626
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.6703    Y=             -6.7011    Z=             -2.0548  Tot=              7.9119
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -19.0776   YY=           -107.4628   ZZ=            -89.5502
   XY=            -16.5853   XZ=            -14.6661   YZ=              2.0812
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             52.9526   YY=            -35.4326   ZZ=            -17.5200
   XY=            -16.5853   XZ=            -14.6661   YZ=              2.0812
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -60.0551  YYY=            -69.1778  ZZZ=            -14.8083  XYY=              1.7707
  XXY=            -66.8599  XXZ=             -8.0717  XZZ=             -3.2083  YZZ=             11.5002
  YYZ=             -6.0096  XYZ=              1.0230
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1991.5852 YYYY=          -1347.6550 ZZZZ=           -525.7752 XXXY=            -89.3541
 XXXZ=             22.2264 YYYX=           -142.0168 YYYZ=              4.5200 ZZZX=            -56.0030
 ZZZY=              6.9551 XXYY=           -575.4021 XXZZ=           -572.7320 YYZZ=           -310.8098
 XXYZ=             -0.3102 YYXZ=            -20.9511 ZZXY=             -9.8696
 N-N= 1.572672293758D+03 E-N=-9.652600776966D+03  KE= 2.739173307323D+03
  Exact polarizability: 176.891   1.737 153.674  -6.828   3.214 135.716
 Approx polarizability: 148.977  -0.618 135.659  -4.648   2.627 124.321
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00002       0.02005       0.00715       0.00669
     2  C(13)             -0.00206      -2.31625      -0.82650      -0.77262
     3  C(13)             -0.00004      -0.04293      -0.01532      -0.01432
     4  H(1)              -0.00002      -0.08774      -0.03131      -0.02927
     5  H(1)              -0.00001      -0.06638      -0.02369      -0.02214
     6  H(1)               0.00001       0.04229       0.01509       0.01411
     7  N(14)              0.06917      22.35062       7.97526       7.45536
     8  H(1)               0.00108       4.82331       1.72108       1.60888
     9  H(1)              -0.00109      -4.89144      -1.74539      -1.63161
    10  H(1)              -0.00152      -6.78165      -2.41986      -2.26212
    11  O(17)              0.00032      -0.19285      -0.06881      -0.06433
    12  H(1)               0.00008       0.37783       0.13482       0.12603
    13  O(17)              0.00732      -4.43665      -1.58311      -1.47991
    14  H(1)               0.00017       0.75393       0.26902       0.25148
    15  C(13)              0.00163       1.83428       0.65452       0.61185
    16  O(17)              0.04782     -28.98994     -10.34433      -9.67000
    17  H(1)              -0.00158      -7.07513      -2.52458      -2.36001
    18  H(1)              -0.00004      -0.16943      -0.06046      -0.05651
    19  H(1)               0.00049       2.18829       0.78084       0.72994
    20  C(13)             -0.00193      -2.17458      -0.77594      -0.72536
    21  H(1)              -0.00119      -5.31682      -1.89717      -1.77350
    22  N(14)              0.07114      22.98556       8.20182       7.66716
    23  C(13)             -0.00218      -2.44886      -0.87382      -0.81685
    24  H(1)               0.00033       1.47139       0.52503       0.49080
    25  O(17)              0.00323      -1.96028      -0.69947      -0.65388
    26  H(1)              -0.00003      -0.12203      -0.04354      -0.04070
    27  Cu(63)             0.02380      28.22533      10.07150       9.41496
    28  Cl(35)             0.04944      21.67814       7.73530       7.23105
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001362     -0.000110     -0.001251
     2   Atom        0.006789     -0.001428     -0.005361
     3   Atom        0.005300     -0.002691     -0.002609
     4   Atom        0.006141     -0.003111     -0.003030
     5   Atom        0.003646     -0.001843     -0.001802
     6   Atom        0.002666     -0.001316     -0.001350
     7   Atom        0.037071     -0.047944      0.010873
     8   Atom        0.002131     -0.000100     -0.002031
     9   Atom       -0.003158     -0.003633      0.006791
    10   Atom        0.003029     -0.004316      0.001287
    11   Atom        0.000615      0.000324     -0.000939
    12   Atom        0.000586      0.000403     -0.000989
    13   Atom       -0.003724      0.003383      0.000341
    14   Atom        0.002240     -0.001758     -0.000482
    15   Atom        0.004081     -0.001574     -0.002507
    16   Atom        0.004318      0.004777     -0.009094
    17   Atom        0.000404      0.003856     -0.004259
    18   Atom        0.001430     -0.000554     -0.000876
    19   Atom        0.002160     -0.001135     -0.001025
    20   Atom        0.009637     -0.005334     -0.004303
    21   Atom       -0.002266     -0.009810      0.012075
    22   Atom        0.071028     -0.077884      0.006856
    23   Atom        0.009865     -0.004600     -0.005266
    24   Atom        0.001919     -0.000700     -0.001219
    25   Atom        0.006474     -0.002916     -0.003557
    26   Atom        0.007043     -0.003815     -0.003228
    27   Atom        1.365485     -0.340639     -1.024846
    28   Atom       -0.176129      0.395224     -0.219095
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.007321      0.001025     -0.004927
     2   Atom       -0.007602     -0.000194     -0.000719
     3   Atom       -0.000596      0.000591      0.000018
     4   Atom        0.001231      0.002054      0.000472
     5   Atom        0.000258     -0.000941      0.000093
     6   Atom       -0.000787      0.000713     -0.000072
     7   Atom       -0.056539     -0.101380      0.050608
     8   Atom       -0.003881     -0.001208      0.000964
     9   Atom       -0.002137     -0.006023      0.015052
    10   Atom        0.004376     -0.016022     -0.005265
    11   Atom       -0.002950      0.001043     -0.001665
    12   Atom       -0.001818      0.000671     -0.000679
    13   Atom       -0.019336      0.019308     -0.021728
    14   Atom        0.000099     -0.002225      0.000171
    15   Atom        0.003163     -0.002615     -0.000792
    16   Atom        0.075372      0.071052      0.060083
    17   Atom       -0.008846     -0.011849      0.010017
    18   Atom        0.001871     -0.001824     -0.001143
    19   Atom        0.000821     -0.000369     -0.000125
    20   Atom        0.005635     -0.001078      0.007678
    21   Atom       -0.000236     -0.010531     -0.008576
    22   Atom       -0.005633     -0.115155      0.004462
    23   Atom        0.004086     -0.000277      0.002245
    24   Atom        0.001544      0.000661      0.000489
    25   Atom        0.004937      0.000459      0.002958
    26   Atom       -0.001903      0.001361     -0.000230
    27   Atom        0.336800     -2.867822      1.748321
    28   Atom        0.175165      0.017478      0.058546
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0082    -1.102    -0.393    -0.368  0.5138  0.7341  0.4439
     1 C(13)  Bbb    -0.0014    -0.185    -0.066    -0.062 -0.5672 -0.0975  0.8178
              Bcc     0.0096     1.287     0.459     0.429 -0.6436  0.6720 -0.3663
 
              Baa    -0.0064    -0.864    -0.308    -0.288  0.4207  0.7179  0.5546
     2 C(13)  Bbb    -0.0049    -0.656    -0.234    -0.219 -0.2929 -0.4711  0.8320
              Bcc     0.0113     1.520     0.542     0.507  0.8586 -0.5125  0.0121
 
              Baa    -0.0028    -0.371    -0.133    -0.124  0.0992  0.8787 -0.4670
     3 C(13)  Bbb    -0.0026    -0.352    -0.125    -0.117 -0.0303  0.4717  0.8812
              Bcc     0.0054     0.723     0.258     0.241  0.9946 -0.0733  0.0734
 
              Baa    -0.0036    -1.920    -0.685    -0.641 -0.1089 -0.5355  0.8375
     4 H(1)   Bbb    -0.0032    -1.682    -0.600    -0.561 -0.2220  0.8343  0.5046
              Bcc     0.0068     3.603     1.285     1.202  0.9689  0.1309  0.2098
 
              Baa    -0.0021    -1.094    -0.391    -0.365  0.1596 -0.5607  0.8125
     5 H(1)   Bbb    -0.0018    -0.940    -0.336    -0.314  0.0578  0.8270  0.5593
              Bcc     0.0038     2.035     0.726     0.679  0.9855  0.0423 -0.1644
 
              Baa    -0.0015    -0.816    -0.291    -0.272 -0.2446 -0.6627  0.7078
     6 H(1)   Bbb    -0.0014    -0.750    -0.268    -0.250  0.0200  0.7264  0.6870
              Bcc     0.0029     1.566     0.559     0.522  0.9694 -0.1822  0.1645
 
              Baa    -0.0784    -3.025    -1.080    -1.009  0.5550 -0.2743  0.7853
     7 N(14)  Bbb    -0.0762    -2.938    -1.048    -0.980  0.4453  0.8954 -0.0019
              Bcc     0.1546     5.963     2.128     1.989  0.7026 -0.3508 -0.6191
 
              Baa    -0.0030    -1.614    -0.576    -0.538  0.5909  0.8044 -0.0617
     8 H(1)   Bbb    -0.0024    -1.254    -0.448    -0.418  0.2006 -0.0724  0.9770
              Bcc     0.0054     2.868     1.023     0.957  0.7814 -0.5897 -0.2042
 
              Baa    -0.0146    -7.816    -2.789    -2.607 -0.1674  0.7841 -0.5976
     9 H(1)   Bbb    -0.0046    -2.431    -0.867    -0.811  0.9493  0.2918  0.1169
              Bcc     0.0192    10.247     3.656     3.418 -0.2660  0.5477  0.7932
 
              Baa    -0.0140    -7.453    -2.659    -2.486  0.6690  0.0985  0.7367
    10 H(1)   Bbb    -0.0061    -3.271    -1.167    -1.091 -0.2634  0.9583  0.1111
              Bcc     0.0201    10.723     3.826     3.577  0.6950  0.2684 -0.6671
 
              Baa    -0.0027     0.195     0.069     0.065  0.5443  0.7455  0.3847
    11 O(17)  Bbb    -0.0015     0.105     0.037     0.035 -0.5184 -0.0618  0.8529
              Bcc     0.0041    -0.300    -0.107    -0.100 -0.6596  0.6636 -0.3528
 
              Baa    -0.0013    -0.712    -0.254    -0.238  0.6019  0.7435  0.2916
    12 H(1)   Bbb    -0.0012    -0.659    -0.235    -0.220 -0.3869 -0.0479  0.9209
              Bcc     0.0026     1.372     0.489     0.458  0.6986 -0.6671  0.2588
 
              Baa    -0.0211     1.528     0.545     0.510  0.7103 -0.0613 -0.7012
    13 O(17)  Bbb    -0.0194     1.403     0.501     0.468  0.4684  0.7848  0.4058
              Bcc     0.0405    -2.931    -1.046    -0.978 -0.5254  0.6167 -0.5862
 
              Baa    -0.0019    -1.036    -0.370    -0.346 -0.3338  0.7315 -0.5946
    14 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275  0.3574  0.6819  0.6382
              Bcc     0.0035     1.861     0.664     0.621  0.8723  0.0006 -0.4890
 
              Baa    -0.0035    -0.475    -0.169    -0.158  0.4355 -0.3704  0.8205
    15 C(13)  Bbb    -0.0028    -0.375    -0.134    -0.125 -0.2034  0.8474  0.4905
              Bcc     0.0063     0.849     0.303     0.283  0.8769  0.3805 -0.2937
 
              Baa    -0.0761     5.505     1.964     1.836  0.7809 -0.3371 -0.5259
    16 O(17)  Bbb    -0.0623     4.505     1.608     1.503 -0.1279  0.7378 -0.6628
              Bcc     0.1383   -10.010    -3.572    -3.339  0.6115  0.5848  0.5330
 
              Baa    -0.0144    -7.686    -2.743    -2.564  0.5441 -0.1853  0.8183
    17 H(1)   Bbb    -0.0062    -3.314    -1.183    -1.105  0.6058  0.7615 -0.2303
              Bcc     0.0206    11.000     3.925     3.669 -0.5805  0.6211  0.5266
 
              Baa    -0.0019    -1.023    -0.365    -0.341  0.2921  0.3464  0.8914
    18 H(1)   Bbb    -0.0017    -0.893    -0.319    -0.298 -0.5668  0.8135 -0.1304
              Bcc     0.0036     1.917     0.684     0.639  0.7704  0.4671 -0.4340
 
              Baa    -0.0013    -0.711    -0.254    -0.237 -0.2127  0.9674  0.1377
    19 H(1)   Bbb    -0.0011    -0.568    -0.203    -0.189  0.1404 -0.1092  0.9841
              Bcc     0.0024     1.279     0.456     0.427  0.9670  0.2287 -0.1126
 
              Baa    -0.0136    -1.819    -0.649    -0.607 -0.2096  0.7403 -0.6388
    20 C(13)  Bbb     0.0019     0.252     0.090     0.084 -0.3082  0.5700  0.7617
              Bcc     0.0117     1.567     0.559     0.523  0.9280  0.3565  0.1087
 
              Baa    -0.0143    -7.633    -2.724    -2.546  0.3839  0.8221  0.4205
    21 H(1)   Bbb    -0.0053    -2.817    -1.005    -0.940  0.8234 -0.5109  0.2471
              Bcc     0.0196    10.450     3.729     3.486 -0.4180 -0.2513  0.8730
 
              Baa    -0.0806    -3.109    -1.109    -1.037  0.6024 -0.0583  0.7961
    22 N(14)  Bbb    -0.0781    -3.012    -1.075    -1.005  0.0594  0.9978  0.0281
              Bcc     0.1587     6.121     2.184     2.042  0.7960 -0.0304 -0.6045
 
              Baa    -0.0077    -1.036    -0.370    -0.346 -0.1771  0.7166 -0.6746
    23 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144 -0.1869  0.6485  0.7379
              Bcc     0.0109     1.469     0.524     0.490  0.9663  0.2567  0.0191
 
              Baa    -0.0016    -0.833    -0.297    -0.278 -0.1976  0.7271 -0.6575
    24 H(1)   Bbb    -0.0012    -0.658    -0.235    -0.220 -0.4187  0.5439  0.7273
              Bcc     0.0028     1.492     0.532     0.498  0.8864  0.4190  0.1969
 
              Baa    -0.0070     0.506     0.181     0.169 -0.2540  0.7499 -0.6108
    25 O(17)  Bbb    -0.0018     0.131     0.047     0.044 -0.3515  0.5168  0.7807
              Bcc     0.0088    -0.637    -0.227    -0.213  0.9011  0.4130  0.1323
 
              Baa    -0.0041    -2.208    -0.788    -0.737  0.1681  0.9858 -0.0028
    26 H(1)   Bbb    -0.0034    -1.817    -0.648    -0.606 -0.1248  0.0241  0.9919
              Bcc     0.0075     4.025     1.436     1.343  0.9778 -0.1664  0.1271
 
              Baa    -3.7443  -530.129  -189.163  -176.832  0.4612 -0.4411  0.7699
    27 Cu(63) Bbb     0.3246    45.960    16.400    15.331  0.4140  0.8744  0.2530
              Bcc     3.4197   484.168   172.763   161.501  0.7848 -0.2021 -0.5859
 
              Baa    -0.2261   -11.835    -4.223    -3.948  0.8279 -0.1835 -0.5300
    28 Cl(35) Bbb    -0.2241   -11.729    -4.185    -3.912  0.4912 -0.2186  0.8431
              Bcc     0.4502    23.564     8.408     7.860  0.2706  0.9584  0.0909
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  1 17:28:19 2021, MaxMem=  4294967296 cpu:        20.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.44401894D+00-2.63642377D+00-8.08406190D-01
 Polarizability= 1.76890860D+02 1.73747179D+00 1.53673725D+02
                -6.82790076D+00 3.21398562D+00 1.35716142D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0057    0.0056    0.0058   10.2649   16.2039   20.7449
 Low frequencies ---   31.8148   42.7674   58.9911
 Diagonal vibrational polarizability:
      507.8669967     306.8653938     433.8676131
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     31.7224                42.4585                57.8930
 Red. masses --      6.9294                 8.5510                 4.7619
 Frc consts  --      0.0041                 0.0091                 0.0094
 IR Inten    --     15.0289                17.2409                15.7441
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11   0.08   0.05     0.10  -0.03   0.01    -0.03   0.01   0.05
     2   6     0.01   0.03  -0.03     0.07   0.00   0.01     0.02   0.01   0.07
     3   6    -0.04   0.14  -0.17     0.06   0.02   0.00    -0.05   0.07   0.11
     4   1    -0.07   0.16  -0.23     0.06  -0.01   0.04    -0.12   0.07   0.06
     5   1    -0.11   0.09  -0.23     0.02   0.05   0.00    -0.02   0.06   0.12
     6   1     0.03   0.24  -0.17     0.09   0.02  -0.04    -0.06   0.12   0.16
     7   7    -0.07  -0.11  -0.04     0.03  -0.01   0.05     0.02  -0.06  -0.01
     8   1     0.03   0.00   0.02     0.07   0.02  -0.01     0.09   0.01   0.12
     9   1    -0.09  -0.20   0.05     0.04   0.00   0.04     0.05  -0.12   0.03
    10   1    -0.14  -0.15  -0.15     0.00   0.02   0.07     0.02  -0.09  -0.05
    11   8     0.23   0.22   0.12     0.14  -0.02   0.00    -0.02   0.07   0.13
    12   1     0.24   0.25   0.12     0.14   0.01  -0.01     0.03   0.10   0.19
    13   8     0.08   0.01   0.04     0.09  -0.07   0.02    -0.08  -0.03  -0.03
    14   1    -0.08   0.11  -0.08    -0.02   0.06   0.00     0.18  -0.30   0.26
    15   6    -0.10   0.10  -0.07    -0.08   0.10  -0.07     0.15  -0.21   0.16
    16   8    -0.06  -0.02   0.00    -0.03   0.00   0.00    -0.08   0.14  -0.15
    17   1     0.00   0.01  -0.03     0.13  -0.18   0.27     0.07  -0.06   0.07
    18   1    -0.15   0.09  -0.06    -0.22   0.00  -0.13     0.26  -0.24   0.03
    19   1    -0.10   0.14  -0.10    -0.09   0.27  -0.13     0.12  -0.22   0.23
    20   6    -0.07   0.04  -0.04    -0.04   0.10  -0.04    -0.05   0.08  -0.04
    21   1    -0.09   0.00  -0.02     0.00  -0.29   0.06     0.14  -0.07   0.00
    22   7    -0.04   0.00  -0.02     0.06  -0.15   0.14     0.06  -0.05   0.03
    23   6    -0.05   0.06  -0.05     0.04   0.06   0.04     0.02  -0.05   0.11
    24   1    -0.10   0.13  -0.10    -0.11   0.34  -0.16    -0.05   0.06   0.06
    25   8    -0.09   0.09  -0.07    -0.11   0.26  -0.14    -0.08   0.13  -0.05
    26   1     0.00   0.08  -0.06     0.17   0.16   0.10    -0.09  -0.02   0.24
    27  29    -0.04  -0.07  -0.01     0.04  -0.09   0.10     0.00  -0.01  -0.06
    28  17     0.11  -0.14   0.14    -0.22   0.05  -0.19     0.04  -0.03  -0.05
                      4                      5                      6
                      A                      A                      A
 Frequencies --     66.0426                99.0703               118.6810
 Red. masses --      4.0684                 5.5190                 8.5824
 Frc consts  --      0.0105                 0.0319                 0.0712
 IR Inten    --     16.8009                26.7278                12.2645
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.04  -0.06    -0.01   0.01   0.00     0.02   0.10   0.05
     2   6     0.07   0.11   0.05     0.03  -0.04  -0.01     0.05   0.03   0.03
     3   6    -0.09   0.21   0.23     0.13  -0.14  -0.05    -0.01   0.08   0.08
     4   1    -0.23   0.11   0.27     0.21  -0.08  -0.08    -0.09   0.09   0.02
     5   1    -0.06   0.35   0.31     0.17  -0.23  -0.06     0.06   0.06   0.10
     6   1    -0.08   0.24   0.24     0.08  -0.18  -0.02    -0.05   0.11   0.16
     7   7     0.04   0.02   0.00     0.09   0.04  -0.02     0.06  -0.03  -0.06
     8   1     0.23   0.21   0.03    -0.06  -0.10   0.00     0.12   0.03   0.08
     9   1     0.10  -0.02   0.00     0.12   0.11  -0.09     0.14  -0.07  -0.07
    10   1     0.01   0.04  -0.01     0.14   0.07   0.06     0.06  -0.03  -0.06
    11   8     0.03  -0.05  -0.09     0.01   0.11   0.13    -0.19  -0.14  -0.10
    12   1     0.09   0.06  -0.04     0.05   0.11   0.20    -0.30  -0.31  -0.20
    13   8    -0.04  -0.15  -0.11    -0.08  -0.04  -0.11     0.19   0.39   0.21
    14   1     0.00   0.22  -0.04     0.06   0.20  -0.02     0.11   0.08   0.05
    15   6    -0.03   0.16   0.01    -0.03   0.16  -0.01     0.04   0.07   0.05
    16   8    -0.03  -0.05   0.02    -0.06   0.08  -0.16    -0.03  -0.13   0.02
    17   1     0.06   0.03  -0.04     0.14  -0.14   0.14     0.15  -0.11   0.07
    18   1    -0.09   0.17   0.07    -0.16   0.12   0.01    -0.01   0.04   0.04
    19   1    -0.04   0.19   0.02    -0.06   0.29  -0.01     0.01   0.13   0.07
    20   6    -0.02  -0.02   0.04    -0.02  -0.01   0.00    -0.03  -0.02   0.01
    21   1     0.01   0.03  -0.01     0.11  -0.22  -0.05     0.15  -0.17  -0.07
    22   7     0.03   0.02  -0.02     0.09  -0.11   0.02     0.10  -0.09  -0.01
    23   6     0.01   0.05  -0.01     0.05   0.02   0.00     0.05   0.00   0.02
    24   1    -0.03  -0.02   0.13     0.01  -0.17   0.28    -0.10   0.17   0.00
    25   8    -0.04  -0.05   0.11    -0.03  -0.11   0.15    -0.11   0.09  -0.01
    26   1     0.06   0.05  -0.06     0.16   0.07  -0.01     0.10   0.03   0.04
    27  29     0.00  -0.03  -0.03     0.03  -0.01  -0.07     0.01  -0.05  -0.12
    28  17     0.02  -0.04  -0.02    -0.13   0.03   0.12    -0.08  -0.04   0.10
                      7                      8                      9
                      A                      A                      A
 Frequencies --    122.4022               134.2653               138.8971
 Red. masses --      3.5095                 4.6659                 6.0536
 Frc consts  --      0.0310                 0.0496                 0.0688
 IR Inten    --     23.7737                 5.3388                 7.5040
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.02  -0.01     0.04   0.07   0.00     0.11  -0.07   0.04
     2   6     0.05   0.00   0.01     0.05   0.08   0.02     0.04  -0.05   0.02
     3   6     0.12  -0.08   0.02     0.17  -0.07   0.05    -0.02   0.03   0.00
     4   1     0.18  -0.08   0.05     0.28  -0.07   0.12    -0.07  -0.01   0.03
     5   1     0.13  -0.08   0.03     0.18  -0.05   0.06    -0.09   0.09  -0.01
     6   1     0.10  -0.14   0.00     0.14  -0.19  -0.02     0.03   0.08  -0.04
     7   7     0.08   0.07   0.03     0.09   0.21   0.07    -0.02  -0.14   0.04
     8   1     0.00  -0.01  -0.02    -0.05   0.07  -0.04     0.10  -0.02   0.01
     9   1     0.14   0.14  -0.07     0.23   0.37  -0.14    -0.07  -0.22   0.14
    10   1     0.10   0.13   0.15     0.09   0.38   0.35    -0.06  -0.20  -0.09
    11   8     0.06   0.01   0.02     0.00   0.01  -0.05     0.09  -0.15  -0.06
    12   1     0.08   0.04   0.04    -0.02  -0.01  -0.07     0.04  -0.16  -0.14
    13   8     0.01  -0.06  -0.04     0.06   0.09   0.04     0.17   0.00   0.13
    14   1     0.04  -0.02   0.05    -0.07  -0.04   0.02    -0.01   0.00   0.00
    15   6     0.10  -0.04   0.10    -0.09  -0.03   0.00     0.03   0.00   0.01
    16   8    -0.02  -0.12   0.09    -0.11   0.07  -0.09    -0.06   0.28  -0.20
    17   1    -0.03   0.25  -0.36    -0.07  -0.05   0.03    -0.04   0.23  -0.30
    18   1     0.27   0.05   0.14    -0.12  -0.05  -0.03     0.13   0.05   0.02
    19   1     0.10  -0.23   0.18    -0.10   0.02  -0.01     0.03  -0.10   0.06
    20   6    -0.04   0.00   0.01    -0.09   0.00  -0.02    -0.02   0.09  -0.05
    21   1    -0.06   0.38   0.00    -0.08  -0.05   0.01    -0.14   0.34   0.03
    22   7    -0.05   0.18  -0.13    -0.07  -0.04   0.01    -0.07   0.16  -0.09
    23   6    -0.05   0.03  -0.02    -0.08  -0.03   0.01    -0.06   0.06  -0.04
    24   1    -0.09   0.18  -0.10    -0.06  -0.12   0.10     0.08  -0.25   0.18
    25   8    -0.08   0.08  -0.05    -0.08  -0.07   0.05     0.06  -0.10   0.09
    26   1    -0.19  -0.04  -0.03    -0.07  -0.01   0.02    -0.15   0.01  -0.05
    27  29    -0.01  -0.02  -0.03    -0.05  -0.04   0.03    -0.01  -0.03   0.02
    28  17    -0.08   0.00   0.04     0.13  -0.06  -0.08    -0.09   0.01   0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --    175.7113               199.4398               224.7411
 Red. masses --      9.1050                 9.7989                 2.6671
 Frc consts  --      0.1656                 0.2296                 0.0794
 IR Inten    --     39.9789                 7.7824                 5.8837
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11  -0.11   0.06    -0.07   0.06  -0.03    -0.04  -0.01   0.03
     2   6     0.05  -0.07   0.06    -0.03   0.04  -0.03    -0.12   0.01   0.00
     3   6     0.07  -0.11   0.09     0.01  -0.01   0.00    -0.08  -0.06   0.04
     4   1     0.12  -0.19   0.23     0.00   0.08  -0.12     0.03  -0.27   0.40
     5   1     0.02   0.00   0.11     0.13  -0.13   0.01    -0.31   0.26   0.06
     6   1     0.11  -0.19  -0.02    -0.09  -0.01   0.14     0.09  -0.20  -0.32
     7   7     0.04  -0.06   0.07     0.03   0.09  -0.06    -0.10   0.08   0.04
     8   1     0.03  -0.04   0.02    -0.05   0.02   0.00    -0.16   0.03  -0.06
     9   1     0.05  -0.08   0.08     0.16   0.19  -0.21    -0.07   0.16  -0.04
    10   1     0.07  -0.10   0.03     0.04   0.22   0.14    -0.09   0.15   0.15
    11   8     0.22  -0.10   0.00    -0.08   0.07  -0.01     0.07   0.04  -0.02
    12   1     0.19  -0.05  -0.08    -0.07   0.07   0.00     0.02   0.04  -0.11
    13   8     0.13  -0.15   0.12    -0.07   0.05  -0.03     0.00  -0.03   0.12
    14   1    -0.12  -0.06   0.04    -0.11   0.08  -0.06     0.09   0.18  -0.08
    15   6    -0.13  -0.02  -0.01     0.03   0.05   0.01     0.12   0.08   0.03
    16   8     0.04   0.04   0.15     0.21   0.21   0.11     0.03  -0.04  -0.09
    17   1    -0.08  -0.17   0.37     0.07   0.15   0.03     0.10  -0.02  -0.03
    18   1    -0.22  -0.08  -0.05     0.07   0.12   0.10     0.18   0.17   0.15
    19   1    -0.11   0.10  -0.09     0.10  -0.07  -0.07     0.13  -0.05   0.08
    20   6     0.00   0.02   0.07     0.18   0.14   0.08     0.04  -0.03  -0.05
    21   1     0.11  -0.30  -0.05    -0.02   0.17   0.18     0.09  -0.03  -0.04
    22   7    -0.03  -0.09   0.11     0.02   0.11   0.14     0.09  -0.02  -0.03
    23   6    -0.04  -0.01   0.09     0.07   0.09   0.09     0.09   0.00  -0.04
    24   1     0.03   0.02  -0.09     0.28  -0.02  -0.09     0.02   0.01   0.02
    25   8     0.06   0.05  -0.02     0.32   0.08  -0.01     0.00   0.00  -0.02
    26   1     0.03   0.03   0.10     0.07   0.08   0.06     0.11   0.00  -0.05
    27  29    -0.14   0.14  -0.18    -0.10  -0.11  -0.04    -0.03  -0.02   0.00
    28  17     0.01   0.01  -0.01    -0.10  -0.24  -0.04     0.01   0.01   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    236.9145               240.1787               262.9564
 Red. masses --      1.3063                 1.3962                 3.0287
 Frc consts  --      0.0432                 0.0475                 0.1234
 IR Inten    --      2.7501                11.8994                11.0528
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01  -0.03     0.01   0.00  -0.02    -0.01  -0.01  -0.08
     2   6     0.01  -0.01  -0.03     0.04  -0.01  -0.01    -0.07  -0.08  -0.11
     3   6     0.00  -0.02   0.04     0.02   0.00   0.01    -0.12  -0.14   0.19
     4   1     0.07  -0.29   0.45     0.05  -0.13   0.21    -0.27  -0.10   0.02
     5   1    -0.28   0.37   0.07    -0.13   0.20   0.02     0.24  -0.21   0.35
     6   1     0.21  -0.16  -0.37     0.13  -0.06  -0.19    -0.37  -0.17   0.51
     7   7     0.01  -0.03  -0.03     0.02  -0.04  -0.02    -0.01   0.00  -0.10
     8   1     0.04   0.00  -0.03     0.06   0.00  -0.01    -0.03  -0.04  -0.12
     9   1    -0.01  -0.05   0.00     0.00  -0.07   0.03    -0.03   0.06  -0.14
    10   1     0.00  -0.04  -0.06     0.01  -0.07  -0.08     0.04   0.01  -0.05
    11   8    -0.02   0.03   0.03    -0.03   0.00   0.02     0.12   0.12  -0.02
    12   1    -0.03  -0.03   0.03    -0.02  -0.03   0.05     0.00   0.01  -0.16
    13   8     0.01   0.05  -0.04     0.01   0.03  -0.05     0.06   0.07   0.01
    14   1     0.12  -0.19   0.14    -0.36   0.27  -0.26    -0.11   0.00  -0.04
    15   6    -0.02  -0.05  -0.04    -0.04   0.04   0.06    -0.05  -0.02   0.00
    16   8     0.00   0.00   0.03    -0.01   0.03   0.00    -0.02   0.02   0.02
    17   1    -0.01   0.03  -0.02    -0.04  -0.04   0.04    -0.03   0.01  -0.02
    18   1    -0.11  -0.21  -0.26     0.12   0.32   0.44    -0.02   0.02   0.05
    19   1    -0.08   0.20  -0.04     0.09  -0.40   0.02    -0.01  -0.08  -0.03
    20   6     0.00   0.02   0.01    -0.01  -0.02   0.01    -0.02   0.00   0.01
    21   1    -0.03   0.04   0.02    -0.02  -0.05   0.01    -0.04   0.02   0.02
    22   7    -0.02   0.03   0.01    -0.03  -0.03   0.02    -0.03   0.00   0.00
    23   6    -0.01   0.02   0.00    -0.03  -0.04   0.03    -0.04  -0.01   0.01
    24   1     0.00   0.02   0.02     0.01  -0.06  -0.06    -0.01  -0.02  -0.01
    25   8     0.00   0.00   0.04     0.01   0.00  -0.06     0.00  -0.01   0.00
    26   1    -0.03   0.03   0.02    -0.02  -0.05   0.00    -0.04  -0.01   0.01
    27  29     0.02   0.00   0.00     0.01   0.01   0.00     0.04   0.00   0.01
    28  17    -0.01  -0.02   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    292.8430               310.2087               316.8128
 Red. masses --     23.6708                 4.3144                 2.6568
 Frc consts  --      1.1960                 0.2446                 0.1571
 IR Inten    --    110.2631                34.4060                 4.0639
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02   0.02    -0.07   0.00   0.08    -0.03   0.00   0.02
     2   6    -0.04   0.03   0.02    -0.10   0.04   0.06    -0.03   0.01   0.02
     3   6     0.01  -0.02   0.01    -0.05   0.04  -0.08    -0.02   0.01  -0.02
     4   1     0.05   0.03  -0.03     0.03   0.03  -0.01     0.00   0.01   0.00
     5   1     0.07  -0.09   0.01    -0.20   0.04  -0.15    -0.07   0.02  -0.05
     6   1    -0.04  -0.05   0.05     0.05   0.05  -0.20     0.01   0.02  -0.06
     7   7    -0.02   0.05   0.04    -0.02   0.10   0.02     0.00   0.04   0.00
     8   1    -0.07   0.02   0.02    -0.15   0.01   0.05    -0.05   0.00   0.02
     9   1    -0.19  -0.02   0.20     0.04   0.19  -0.10     0.01   0.07  -0.03
    10   1     0.02  -0.09  -0.15     0.02   0.17   0.16     0.01   0.06   0.05
    11   8     0.05   0.01  -0.05     0.02  -0.01  -0.04     0.01   0.00  -0.01
    12   1     0.03   0.06  -0.12     0.02   0.08  -0.09     0.00   0.03  -0.03
    13   8    -0.01  -0.02   0.07    -0.07  -0.09   0.15    -0.03  -0.03   0.05
    14   1     0.15   0.04  -0.04    -0.49  -0.11  -0.22     0.37   0.09   0.32
    15   6     0.12   0.02  -0.02    -0.10  -0.12  -0.10    -0.07   0.10   0.18
    16   8    -0.05  -0.10  -0.11    -0.03   0.04   0.07    -0.01   0.06   0.04
    17   1    -0.09  -0.08   0.11     0.01   0.01   0.03    -0.06   0.00  -0.11
    18   1     0.21   0.06   0.00     0.02   0.02   0.05    -0.28  -0.09   0.00
    19   1     0.08  -0.07   0.09     0.07  -0.42  -0.27    -0.24   0.51   0.31
    20   6    -0.03  -0.04  -0.08    -0.03   0.06   0.05    -0.03  -0.05   0.01
    21   1     0.06  -0.15  -0.17    -0.01   0.00   0.00    -0.01   0.06  -0.02
    22   7     0.01  -0.01  -0.08    -0.03   0.01   0.02    -0.04  -0.01  -0.05
    23   6     0.04   0.00  -0.10    -0.05   0.04   0.03    -0.07  -0.08   0.04
    24   1    -0.12   0.10   0.13    -0.04   0.07   0.02     0.06  -0.21  -0.14
    25   8    -0.16  -0.03   0.05    -0.02   0.02   0.09     0.07  -0.04  -0.16
    26   1     0.03   0.00  -0.09    -0.07   0.05   0.06    -0.09  -0.12   0.01
    27  29     0.13   0.34   0.09     0.13  -0.03  -0.08     0.06   0.00  -0.02
    28  17    -0.18  -0.57  -0.08    -0.01   0.00   0.00    -0.01  -0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    385.6007               387.9130               468.0456
 Red. masses --      2.5316                 2.8279                 3.7804
 Frc consts  --      0.2218                 0.2507                 0.4879
 IR Inten    --      0.5861                23.8078                21.0041
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.11   0.02    -0.01   0.01   0.00    -0.09   0.02   0.04
     2   6     0.00   0.10   0.07     0.00   0.01   0.00     0.03  -0.08   0.02
     3   6     0.16  -0.05   0.07     0.01   0.00   0.01    -0.03   0.02  -0.04
     4   1     0.36   0.01   0.12     0.03   0.00   0.01    -0.09  -0.04   0.01
     5   1     0.23  -0.13   0.08     0.02   0.00   0.01    -0.22   0.10  -0.10
     6   1     0.06  -0.25   0.02     0.01  -0.02   0.00     0.13   0.15  -0.14
     7   7    -0.06  -0.10  -0.02     0.00  -0.01  -0.01     0.26  -0.06  -0.24
     8   1     0.00   0.04   0.15     0.00   0.00   0.01     0.11  -0.20   0.21
     9   1    -0.14  -0.37   0.26     0.00  -0.02   0.01     0.42   0.04  -0.41
    10   1    -0.14  -0.29  -0.37    -0.01  -0.01  -0.02     0.38   0.03   0.00
    11   8     0.02   0.07  -0.16     0.00   0.01  -0.01     0.03   0.03  -0.08
    12   1     0.02   0.21  -0.23     0.00   0.02  -0.01     0.02   0.16  -0.16
    13   8    -0.09  -0.02   0.04    -0.01   0.00   0.00    -0.08  -0.06   0.14
    14   1    -0.02   0.00  -0.01     0.16  -0.05   0.10     0.07   0.03   0.00
    15   6    -0.01   0.00   0.00     0.13   0.02   0.02     0.02   0.01   0.00
    16   8     0.00   0.00  -0.01    -0.04   0.04   0.15     0.01  -0.01  -0.03
    17   1     0.00   0.02  -0.03     0.06  -0.22   0.33    -0.06  -0.01   0.04
    18   1    -0.03  -0.01   0.00     0.39   0.06  -0.09     0.04   0.02   0.01
    19   1     0.00   0.01  -0.02     0.07  -0.15   0.20    -0.01   0.01   0.06
    20   6     0.01  -0.01   0.01    -0.10   0.11  -0.06     0.01  -0.01  -0.02
    21   1     0.00   0.04   0.02     0.00  -0.45  -0.27    -0.06  -0.02   0.01
    22   7     0.00   0.01   0.01     0.00  -0.11  -0.06    -0.04   0.00   0.02
    23   6     0.01  -0.01   0.01    -0.10   0.16  -0.11     0.00  -0.01  -0.03
    24   1     0.01  -0.01   0.01    -0.03   0.00  -0.26    -0.01   0.04   0.05
    25   8     0.00   0.01   0.00     0.06  -0.11   0.00    -0.02   0.01   0.02
    26   1     0.01  -0.02   0.00    -0.08   0.26   0.04     0.00  -0.02  -0.04
    27  29     0.00  -0.02   0.00     0.00  -0.01   0.01    -0.04   0.02   0.04
    28  17     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.02   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    517.8185               544.7732               548.5405
 Red. masses --      3.1282                 3.6067                 2.6316
 Frc consts  --      0.4942                 0.6307                 0.4665
 IR Inten    --      3.2806                29.9341                72.8443
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.03   0.00    -0.01   0.04   0.01
     2   6     0.01   0.00   0.00    -0.01   0.10  -0.04     0.00  -0.10   0.06
     3   6     0.00   0.00   0.00     0.06   0.03   0.01    -0.07  -0.04  -0.01
     4   1     0.00   0.00   0.00     0.16   0.05   0.05    -0.17  -0.06  -0.05
     5   1    -0.01   0.01   0.00     0.16   0.00   0.05    -0.17  -0.01  -0.05
     6   1     0.01   0.01  -0.01    -0.04  -0.13   0.01     0.04   0.13  -0.01
     7   7     0.02   0.00  -0.03    -0.05   0.04  -0.13     0.04  -0.04   0.15
     8   1     0.02  -0.01   0.02     0.03   0.13  -0.06    -0.06  -0.14   0.07
     9   1     0.05   0.01  -0.06    -0.02  -0.03  -0.10     0.03   0.04   0.08
    10   1     0.04   0.01   0.00    -0.07   0.02  -0.18     0.06   0.00   0.23
    11   8     0.00   0.00   0.00    -0.02  -0.03   0.10     0.02   0.00  -0.12
    12   1     0.00   0.01   0.00    -0.21  -0.38  -0.04     0.38   0.59   0.18
    13   8     0.00  -0.01   0.01     0.03  -0.07   0.06    -0.02   0.09  -0.06
    14   1    -0.25  -0.12  -0.03     0.11   0.00   0.08     0.04  -0.01   0.05
    15   6     0.00  -0.01  -0.06     0.05   0.03   0.02     0.02   0.02   0.02
    16   8    -0.14   0.02   0.06    -0.03  -0.10  -0.10    -0.02  -0.07  -0.06
    17   1     0.31   0.16  -0.25    -0.12   0.10   0.14    -0.06   0.06   0.11
    18   1    -0.10  -0.07  -0.10     0.14   0.03  -0.05     0.06   0.01  -0.02
    19   1     0.16   0.00  -0.37     0.01  -0.01   0.11     0.01   0.00   0.04
    20   6    -0.13  -0.02   0.02    -0.02   0.01  -0.07    -0.01   0.01  -0.04
    21   1     0.21   0.28   0.15    -0.30   0.13   0.33    -0.13   0.06   0.17
    22   7     0.22   0.06   0.01    -0.11   0.07   0.26    -0.05   0.05   0.15
    23   6     0.09   0.05   0.11     0.00   0.08   0.01     0.00   0.05   0.02
    24   1    -0.07  -0.30  -0.29    -0.07   0.14  -0.33    -0.05   0.12  -0.26
    25   8     0.01  -0.13  -0.13     0.02  -0.09  -0.05     0.02  -0.06  -0.03
    26   1     0.13   0.10   0.17     0.03   0.12   0.04     0.02   0.08   0.05
    27  29    -0.02   0.02   0.02     0.02   0.00  -0.02     0.01   0.00  -0.02
    28  17     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    558.7245               565.5632               635.5908
 Red. masses --      1.3909                 1.2640                 3.0982
 Frc consts  --      0.2558                 0.2382                 0.7374
 IR Inten    --    124.1363               149.6615                29.8537
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
     2   6    -0.02   0.04  -0.05     0.00   0.01  -0.01    -0.01   0.00   0.02
     3   6     0.01  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.04  -0.03   0.06     0.01   0.00   0.01     0.00   0.00   0.00
     5   1     0.09   0.01   0.07     0.01   0.00   0.01    -0.01  -0.01  -0.01
     6   1    -0.04  -0.08   0.03     0.00  -0.01   0.00     0.00   0.00   0.00
     7   7    -0.04   0.03  -0.09     0.00   0.00  -0.02    -0.01   0.00   0.01
     8   1    -0.03   0.03  -0.03     0.00   0.01  -0.01    -0.01   0.00   0.01
     9   1    -0.02   0.00  -0.08    -0.01   0.00   0.00     0.02   0.00  -0.01
    10   1    -0.04   0.02  -0.11     0.00  -0.01  -0.03     0.00   0.01   0.03
    11   8    -0.05  -0.07   0.01    -0.01   0.00   0.01     0.01   0.00   0.00
    12   1     0.48   0.56   0.60     0.03   0.03   0.05     0.00   0.00  -0.02
    13   8     0.04  -0.02   0.04     0.00  -0.01   0.01     0.00   0.01  -0.02
    14   1     0.01   0.00  -0.01    -0.05   0.02   0.01     0.28   0.11  -0.14
    15   6     0.00   0.00  -0.01    -0.05  -0.01   0.04     0.15   0.04  -0.11
    16   8     0.00   0.01   0.01     0.01   0.01  -0.03    -0.01   0.18   0.13
    17   1     0.00  -0.01  -0.02     0.06   0.00  -0.10    -0.09   0.04  -0.33
    18   1     0.01   0.00   0.00    -0.12  -0.02   0.06     0.14   0.06  -0.08
    19   1     0.00   0.00   0.00    -0.03   0.02  -0.01     0.09   0.07   0.00
    20   6     0.00   0.00   0.00     0.02   0.02  -0.02    -0.03  -0.11   0.06
    21   1    -0.01   0.00  -0.01     0.08   0.03  -0.04    -0.34   0.24   0.33
    22   7     0.00  -0.01  -0.01     0.04  -0.01  -0.06    -0.06  -0.08   0.08
    23   6     0.00  -0.01  -0.01    -0.01  -0.03   0.03     0.08  -0.13  -0.09
    24   1     0.02  -0.07   0.09    -0.16   0.72  -0.61    -0.15   0.33  -0.20
    25   8    -0.01   0.01   0.00     0.02  -0.04   0.06    -0.10  -0.02   0.00
    26   1     0.00  -0.01  -0.02    -0.03  -0.02   0.07     0.17  -0.17  -0.23
    27  29     0.00   0.00   0.00    -0.01   0.00   0.01     0.01   0.00  -0.02
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    671.5439               688.7593               719.8429
 Red. masses --      1.4953                 1.7206                 4.2997
 Frc consts  --      0.3973                 0.4809                 1.3127
 IR Inten    --     17.2207                78.9715                41.9852
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01   0.01    -0.03  -0.02  -0.04     0.10   0.03   0.19
     2   6    -0.01   0.02   0.01     0.04  -0.02  -0.05    -0.16   0.08   0.19
     3   6     0.02   0.01   0.01    -0.01   0.00  -0.01    -0.11  -0.06  -0.01
     4   1     0.09   0.03   0.03    -0.11  -0.04  -0.03     0.14   0.05   0.01
     5   1     0.05  -0.01   0.01    -0.01   0.05   0.01    -0.18  -0.22  -0.11
     6   1    -0.01  -0.05   0.00     0.02   0.07   0.02    -0.09  -0.16  -0.12
     7   7    -0.07  -0.10  -0.02     0.07   0.09   0.04     0.04   0.12  -0.14
     8   1     0.03   0.02   0.04     0.00  -0.01  -0.09    -0.17   0.01   0.26
     9   1     0.28   0.07  -0.37    -0.28  -0.06   0.37    -0.07  -0.07   0.09
    10   1    -0.19   0.24   0.42     0.14  -0.21  -0.38     0.31  -0.21  -0.44
    11   8     0.01  -0.01   0.00    -0.03   0.03   0.00     0.14  -0.16   0.03
    12   1     0.00  -0.01  -0.02     0.00   0.02   0.06     0.04  -0.11  -0.17
    13   8     0.00   0.01  -0.02     0.01  -0.03   0.06    -0.02   0.10  -0.19
    14   1     0.00   0.00  -0.01     0.01  -0.01  -0.01    -0.01  -0.01   0.00
    15   6     0.02   0.01  -0.02     0.03   0.01  -0.03     0.01   0.00   0.00
    16   8    -0.02   0.03  -0.01    -0.02   0.03  -0.01    -0.01   0.01  -0.01
    17   1    -0.25  -0.06   0.43    -0.26  -0.05   0.45    -0.09  -0.03   0.19
    18   1    -0.02  -0.01  -0.02     0.00  -0.01  -0.04     0.00  -0.01  -0.01
    19   1     0.04   0.03  -0.06     0.05   0.03  -0.07     0.02   0.01  -0.03
    20   6     0.00  -0.05   0.04    -0.01  -0.07   0.06     0.00  -0.02   0.03
    21   1     0.24  -0.22  -0.25     0.23  -0.22  -0.25     0.10  -0.11  -0.13
    22   7    -0.01   0.10  -0.01    -0.02   0.11   0.00     0.00   0.04  -0.01
    23   6     0.03  -0.02   0.01     0.03  -0.02   0.01     0.01   0.00   0.01
    24   1    -0.04   0.07  -0.10    -0.05   0.06  -0.12    -0.01   0.01  -0.04
    25   8    -0.02  -0.01  -0.02    -0.02  -0.01  -0.02     0.00   0.00  -0.01
    26   1     0.02  -0.08  -0.07     0.03  -0.08  -0.09     0.00  -0.03  -0.04
    27  29     0.01   0.00   0.00     0.00  -0.02   0.00     0.00  -0.01   0.01
    28  17    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    783.4152               791.0118               863.0014
 Red. masses --      4.5388                 4.2699                 3.0605
 Frc consts  --      1.6413                 1.5741                 1.3430
 IR Inten    --      5.0986                 4.5742                14.1856
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.26   0.36   0.16     0.01   0.02   0.01    -0.02   0.00   0.09
     2   6     0.05  -0.01  -0.08     0.01   0.00  -0.01     0.05  -0.06  -0.08
     3   6    -0.11  -0.10  -0.05     0.00   0.00   0.00     0.07   0.03  -0.01
     4   1    -0.39  -0.30   0.05    -0.02  -0.02   0.01    -0.17  -0.10   0.02
     5   1     0.09   0.21   0.21     0.01   0.02   0.02     0.15   0.24   0.13
     6   1    -0.25  -0.12   0.11    -0.01   0.00   0.01     0.05   0.13   0.12
     7   7     0.02  -0.01   0.03     0.00  -0.01   0.00    -0.04   0.02  -0.02
     8   1    -0.19  -0.26   0.08    -0.01  -0.02   0.00    -0.09  -0.12  -0.10
     9   1    -0.03   0.04   0.02     0.01   0.01  -0.03    -0.13   0.07  -0.01
    10   1    -0.02   0.03   0.07    -0.01   0.02   0.04    -0.08   0.04  -0.02
    11   8    -0.12   0.02  -0.05    -0.01   0.00   0.00     0.05  -0.06   0.02
    12   1    -0.22  -0.31  -0.03    -0.01  -0.01   0.00     0.01   0.07  -0.15
    13   8     0.02  -0.17  -0.02     0.00  -0.01   0.00    -0.08   0.04   0.00
    14   1     0.00   0.01  -0.01    -0.08  -0.23   0.21     0.20   0.25  -0.29
    15   6     0.00   0.00   0.00     0.03   0.04  -0.03     0.11   0.00  -0.06
    16   8     0.01   0.00   0.01    -0.14  -0.04  -0.14    -0.12  -0.08   0.00
    17   1    -0.01   0.00   0.00     0.23  -0.03  -0.19    -0.27  -0.05  -0.04
    18   1    -0.02   0.00   0.02     0.33   0.00  -0.31    -0.22   0.01   0.18
    19   1     0.00   0.01   0.00     0.07  -0.16  -0.01     0.11   0.24  -0.18
    20   6     0.00   0.01  -0.02     0.03  -0.14   0.35    -0.08   0.17   0.01
    21   1     0.01   0.01   0.01    -0.24  -0.03   0.03     0.02   0.03  -0.02
    22   7     0.00   0.00   0.01    -0.04  -0.10  -0.06    -0.08  -0.02  -0.03
    23   6     0.00  -0.01   0.00    -0.07   0.12   0.00     0.06  -0.13   0.04
    24   1     0.00   0.00   0.02     0.02  -0.02  -0.34     0.03  -0.18  -0.14
    25   8    -0.01  -0.01   0.00     0.15   0.11  -0.01     0.12   0.05   0.05
    26   1     0.00   0.00   0.02     0.11  -0.01  -0.34    -0.13  -0.12   0.20
    27  29     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    865.0089               972.2092               980.8775
 Red. masses --      2.9080                 2.3800                 2.1649
 Frc consts  --      1.2820                 1.3254                 1.2272
 IR Inten    --      2.1152                24.5079                21.2672
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.01   0.14    -0.05  -0.03   0.04    -0.01   0.00   0.00
     2   6     0.07  -0.09  -0.12     0.06   0.15  -0.12     0.01   0.01  -0.01
     3   6     0.12   0.05  -0.01    -0.13  -0.02  -0.10    -0.01   0.00  -0.01
     4   1    -0.27  -0.16   0.03     0.14  -0.06   0.14     0.01  -0.01   0.01
     5   1     0.24   0.38   0.20     0.27  -0.01   0.11     0.02   0.00   0.01
     6   1     0.07   0.20   0.19    -0.46  -0.52  -0.11    -0.04  -0.04  -0.01
     7   7    -0.06   0.03  -0.03     0.12  -0.07   0.08     0.01   0.00   0.01
     8   1    -0.15  -0.18  -0.15     0.27   0.28  -0.15     0.02   0.02  -0.01
     9   1    -0.19   0.10  -0.01     0.10  -0.09   0.12     0.01  -0.01   0.01
    10   1    -0.12   0.07  -0.03    -0.14   0.07   0.10    -0.01   0.00   0.00
    11   8     0.08  -0.09   0.02     0.05  -0.06   0.04     0.00   0.00   0.00
    12   1     0.01   0.11  -0.24     0.04   0.11  -0.07     0.00   0.01  -0.01
    13   8    -0.12   0.06  -0.01    -0.07   0.04   0.02    -0.01   0.00   0.00
    14   1    -0.12  -0.15   0.18    -0.03  -0.01   0.01     0.38   0.12  -0.08
    15   6    -0.07   0.00   0.04     0.01   0.01   0.00    -0.13  -0.07  -0.04
    16   8     0.07   0.05   0.00     0.01   0.00   0.00    -0.08  -0.01   0.01
    17   1     0.16   0.03   0.02     0.01   0.00  -0.02    -0.03   0.04   0.10
    18   1     0.13  -0.01  -0.10    -0.01  -0.01  -0.01     0.18   0.12   0.09
    19   1    -0.07  -0.15   0.11     0.04   0.02  -0.05    -0.41  -0.21   0.57
    20   6     0.05  -0.10  -0.01     0.00   0.00   0.00    -0.04   0.04   0.02
    21   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.09   0.05   0.08
    22   7     0.05   0.01   0.02    -0.01  -0.01   0.00     0.14   0.06   0.07
    23   6    -0.03   0.08  -0.03     0.00   0.01   0.02     0.00  -0.07  -0.15
    24   1    -0.02   0.11   0.09     0.00   0.00   0.01     0.01  -0.05  -0.08
    25   8    -0.07  -0.03  -0.03    -0.01   0.00   0.00     0.05   0.03   0.02
    26   1     0.08   0.07  -0.12    -0.01   0.01   0.03     0.16  -0.06  -0.27
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1076.1991              1079.1829              1107.8753
 Red. masses --      1.4451                 1.8009                 1.4558
 Frc consts  --      0.9861                 1.2358                 1.0528
 IR Inten    --      2.0178                 2.0529                37.4398
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.01   0.01    -0.03  -0.05  -0.04
     2   6     0.01   0.00   0.00     0.18   0.06   0.02    -0.02   0.09   0.06
     3   6     0.00  -0.01   0.00    -0.05  -0.15   0.03     0.03  -0.05  -0.07
     4   1    -0.01   0.00  -0.02    -0.23  -0.05  -0.22    -0.35  -0.26  -0.02
     5   1    -0.03  -0.02  -0.02    -0.42  -0.21  -0.19     0.11   0.31   0.13
     6   1     0.02   0.02   0.00     0.23   0.25  -0.01    -0.06   0.10   0.17
     7   7     0.00   0.00   0.00    -0.05   0.05  -0.04     0.00   0.00   0.01
     8   1     0.02   0.01   0.00     0.24   0.17  -0.07    -0.34  -0.06   0.04
     9   1     0.00  -0.01   0.01     0.14  -0.18   0.05     0.37  -0.21  -0.01
    10   1    -0.04   0.02  -0.01    -0.48   0.22  -0.12     0.01  -0.06  -0.07
    11   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.01   0.01
    12   1     0.00   0.00   0.00    -0.01   0.04  -0.07     0.01  -0.03   0.04
    13   8     0.00   0.00   0.00    -0.03   0.01   0.01     0.02   0.01   0.00
    14   1    -0.24  -0.29   0.36     0.01   0.02  -0.03    -0.17  -0.03   0.04
    15   6    -0.06   0.08   0.04     0.01  -0.01   0.00     0.00  -0.02   0.07
    16   8    -0.01  -0.01   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    17   1    -0.42  -0.06  -0.09     0.03   0.00   0.01    -0.13  -0.04   0.10
    18   1     0.27   0.01  -0.30    -0.03   0.00   0.03    -0.18  -0.10   0.06
    19   1     0.04  -0.24   0.01     0.00   0.02  -0.01     0.09   0.06  -0.13
    20   6    -0.03   0.06  -0.06     0.00  -0.01   0.01    -0.01   0.00   0.00
    21   1     0.12   0.12   0.03    -0.02  -0.01   0.00    -0.35  -0.04   0.05
    22   7    -0.04  -0.02  -0.03     0.01   0.00   0.00     0.04   0.01   0.00
    23   6     0.10  -0.05   0.02    -0.01   0.01   0.00     0.04   0.01  -0.07
    24   1     0.00  -0.04  -0.01     0.00   0.01   0.00    -0.01  -0.02  -0.02
    25   8     0.02   0.00   0.02     0.00   0.00   0.00     0.01   0.01   0.01
    26   1     0.46   0.01  -0.18    -0.05   0.00   0.01    -0.04  -0.06  -0.12
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1110.3807              1186.2481              1187.3475
 Red. masses --      1.5009                 2.2007                 2.7116
 Frc consts  --      1.0903                 1.8246                 2.2524
 IR Inten    --     84.7496               130.6985               206.9725
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03  -0.03    -0.01  -0.04   0.02     0.00  -0.02   0.01
     2   6    -0.02   0.06   0.04     0.17  -0.08   0.10     0.06  -0.03   0.05
     3   6     0.02  -0.03  -0.05    -0.06   0.01  -0.08    -0.02   0.00  -0.03
     4   1    -0.24  -0.18  -0.02     0.03  -0.11   0.14     0.00  -0.05   0.06
     5   1     0.06   0.20   0.08     0.26   0.04   0.10     0.11   0.03   0.04
     6   1    -0.03   0.08   0.12    -0.25  -0.24  -0.04    -0.10  -0.09  -0.01
     7   7     0.00   0.00   0.01    -0.15   0.08  -0.01    -0.05   0.03  -0.01
     8   1    -0.23  -0.04   0.03     0.36   0.06   0.06     0.13   0.01   0.05
     9   1     0.24  -0.14  -0.01     0.24   0.06  -0.23     0.06   0.03  -0.08
    10   1    -0.01  -0.03  -0.05     0.47  -0.28  -0.11     0.15  -0.08  -0.03
    11   8     0.00   0.00   0.00    -0.02   0.04  -0.02    -0.01   0.02  -0.01
    12   1     0.01  -0.03   0.03    -0.03   0.11  -0.08    -0.01   0.03  -0.01
    13   8     0.01   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    14   1     0.25   0.04  -0.04    -0.04  -0.04   0.04     0.16   0.12  -0.13
    15   6     0.00   0.03  -0.10     0.02   0.04  -0.02    -0.06  -0.12   0.04
    16   8     0.02   0.00  -0.01     0.00   0.00   0.00    -0.02   0.01   0.01
    17   1     0.17   0.06  -0.15    -0.12  -0.02   0.04     0.39   0.07  -0.14
    18   1     0.28   0.15  -0.11     0.08   0.01  -0.11    -0.23  -0.02   0.35
    19   1    -0.13  -0.10   0.20     0.05  -0.02  -0.05    -0.18   0.04   0.18
    20   6     0.01   0.00   0.00     0.00   0.00  -0.01     0.00   0.01   0.03
    21   1     0.54   0.06  -0.07    -0.02   0.05   0.05     0.08  -0.15  -0.19
    22   7    -0.06  -0.01   0.00     0.05   0.01   0.01    -0.17  -0.02  -0.04
    23   6    -0.06  -0.02   0.11    -0.07  -0.04   0.01     0.25   0.13  -0.01
    24   1     0.01   0.04   0.04     0.02   0.03   0.03    -0.04  -0.05  -0.06
    25   8    -0.01  -0.01  -0.01     0.01   0.01   0.01    -0.02  -0.02  -0.02
    26   1     0.07   0.09   0.19    -0.12  -0.05   0.03     0.41   0.17  -0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1204.6290              1230.7888              1255.0404
 Red. masses --      1.2918                 1.2942                 1.3893
 Frc consts  --      1.1045                 1.1551                 1.2893
 IR Inten    --    101.5076                82.4857               142.8577
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.03     0.00   0.00   0.00     0.02  -0.06   0.06
     2   6    -0.05   0.01  -0.10     0.00   0.00   0.00    -0.03   0.01   0.03
     3   6     0.01  -0.01   0.05     0.00   0.00   0.00     0.01  -0.01  -0.02
     4   1     0.04   0.11  -0.09     0.00   0.00   0.00    -0.01  -0.04   0.03
     5   1    -0.14  -0.10  -0.07     0.00   0.00   0.00     0.04   0.05   0.03
     6   1     0.18   0.13  -0.04     0.00   0.00   0.00    -0.01   0.04   0.04
     7   7    -0.03  -0.01   0.06     0.00   0.00   0.00     0.03  -0.01  -0.03
     8   1    -0.05   0.26  -0.41     0.00   0.00   0.00    -0.02   0.11  -0.09
     9   1     0.51  -0.15  -0.13     0.00   0.00   0.00    -0.18   0.04   0.05
    10   1     0.42  -0.32  -0.09     0.00   0.00   0.00    -0.11   0.10   0.05
    11   8    -0.01  -0.02   0.02     0.00   0.00   0.00    -0.07   0.03   0.03
    12   1    -0.05   0.15  -0.16     0.00   0.01  -0.01    -0.23   0.66  -0.62
    13   8    -0.02  -0.01   0.00     0.00   0.00   0.00     0.09  -0.03  -0.03
    14   1     0.01   0.00   0.00    -0.14  -0.08   0.11     0.01   0.00   0.00
    15   6     0.00   0.00   0.00     0.01   0.04   0.04     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.01   0.00   0.00
    17   1     0.01   0.00  -0.01     0.70   0.15  -0.03    -0.01   0.00   0.00
    18   1     0.00   0.00   0.01    -0.02  -0.07  -0.13     0.01   0.00   0.00
    19   1    -0.01   0.00   0.01     0.14  -0.03  -0.16     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02   0.03  -0.04     0.00   0.00   0.00
    21   1     0.01   0.00  -0.01     0.21  -0.19  -0.14    -0.01   0.00   0.00
    22   7    -0.01   0.00   0.00    -0.04   0.03   0.06     0.00   0.00   0.00
    23   6     0.01   0.00   0.00    -0.02  -0.08  -0.05     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.05  -0.11  -0.10    -0.02  -0.04  -0.04
    25   8     0.00   0.00   0.00     0.01   0.02   0.03     0.00   0.00   0.00
    26   1     0.01   0.01   0.00    -0.08  -0.31  -0.36     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1262.1715              1308.4477              1328.0387
 Red. masses --      1.3318                 1.4701                 1.2313
 Frc consts  --      1.2500                 1.4829                 1.2794
 IR Inten    --    157.3266                70.4769                 3.4384
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.07   0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.07  -0.03
     4   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.23  -0.15  -0.10
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.17   0.02
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.16   0.14
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.05  -0.01
     8   1    -0.01   0.00  -0.01     0.01   0.01   0.00     0.45   0.40  -0.05
     9   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.41   0.28  -0.07
    10   1    -0.01   0.01   0.00     0.01  -0.01   0.00     0.34  -0.10   0.19
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    12   1    -0.01   0.04  -0.04     0.00   0.00   0.00     0.03  -0.10   0.10
    13   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.01
    14   1    -0.13  -0.02  -0.01    -0.12   0.07  -0.09     0.00   0.00   0.00
    15   6     0.02   0.00   0.02     0.04  -0.04   0.07     0.00   0.00   0.00
    16   8    -0.10   0.00   0.02     0.02   0.01  -0.01     0.00   0.00   0.00
    17   1     0.06   0.03  -0.04    -0.26   0.00  -0.20     0.00   0.00   0.00
    18   1    -0.08  -0.05   0.01    -0.19  -0.11   0.09     0.00   0.00   0.00
    19   1     0.02   0.05  -0.02     0.12   0.15  -0.18     0.00   0.00   0.00
    20   6    -0.02  -0.05  -0.04    -0.01  -0.05   0.01     0.00   0.00   0.00
    21   1     0.16   0.01  -0.01     0.65   0.20   0.06    -0.01   0.00   0.00
    22   7    -0.01   0.00   0.02    -0.01  -0.03   0.05     0.00   0.00   0.00
    23   6    -0.01   0.00  -0.03    -0.08   0.03  -0.13     0.00   0.00   0.00
    24   1     0.38   0.64   0.59    -0.10  -0.19  -0.18     0.00   0.01   0.01
    25   8     0.08  -0.01  -0.03     0.00   0.04   0.03     0.00   0.00   0.00
    26   1     0.07   0.06  -0.01     0.24   0.30   0.02     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1374.7762              1375.2031              1422.9226
 Red. masses --      2.0609                 1.5694                 1.4993
 Frc consts  --      2.2949                 1.7487                 1.7885
 IR Inten    --    399.8954                78.1000               116.9312
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.12   0.17    -0.01   0.01  -0.02    -0.01   0.08  -0.05
     2   6    -0.07  -0.10   0.03     0.01   0.01   0.00    -0.13  -0.08  -0.03
     3   6     0.01   0.02  -0.03     0.00   0.00   0.00     0.04   0.00  -0.03
     4   1     0.07  -0.01   0.06    -0.01   0.00  -0.01    -0.03  -0.08   0.03
     5   1     0.10   0.08   0.05    -0.01  -0.01  -0.01     0.02   0.13   0.01
     6   1    -0.04   0.03   0.07     0.00   0.00  -0.01    -0.05   0.03   0.13
     7   7     0.04   0.03  -0.02     0.00   0.00   0.00     0.00   0.06   0.03
     8   1     0.13   0.42  -0.48    -0.01  -0.05   0.05     0.70   0.03   0.38
     9   1     0.19  -0.23   0.13    -0.02   0.03  -0.01     0.33  -0.23   0.10
    10   1    -0.34   0.17  -0.09     0.04  -0.02   0.01    -0.24   0.09  -0.13
    11   8    -0.04   0.10  -0.10     0.00  -0.01   0.01     0.01  -0.04   0.03
    12   1     0.06  -0.29   0.31    -0.01   0.03  -0.03    -0.02   0.10  -0.11
    13   8    -0.01   0.01  -0.02     0.00   0.00   0.00     0.01  -0.01   0.00
    14   1     0.00   0.02  -0.02     0.03   0.11  -0.18     0.00   0.00   0.00
    15   6     0.01  -0.01   0.00     0.05  -0.06   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.02  -0.02  -0.01     0.00   0.00   0.00
    17   1    -0.02  -0.01   0.00    -0.07  -0.03   0.05     0.01   0.00   0.01
    18   1     0.00   0.00   0.01    -0.02  -0.01   0.11     0.00   0.00   0.00
    19   1     0.00   0.03  -0.01     0.01   0.21  -0.06     0.00   0.00   0.00
    20   6     0.01   0.02   0.01     0.02   0.11   0.02     0.00   0.00   0.00
    21   1     0.00   0.01   0.01    -0.04   0.06   0.04    -0.01   0.00   0.00
    22   7     0.01   0.00   0.00     0.02  -0.01  -0.02     0.00   0.00   0.00
    23   6    -0.02   0.00   0.01    -0.11   0.03   0.10     0.00   0.00   0.00
    24   1     0.00   0.01   0.01     0.02   0.09   0.09     0.00   0.00   0.00
    25   8    -0.01  -0.01  -0.01    -0.03  -0.05  -0.03     0.00   0.00   0.00
    26   1     0.06  -0.03  -0.11     0.51  -0.17  -0.71     0.02   0.01   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1435.5843              1476.7776              1482.6315
 Red. masses --      1.7075                 1.3839                 1.4116
 Frc consts  --      2.0734                 1.7782                 1.8282
 IR Inten    --    246.9690                33.5778                88.2379
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.07   0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.05  -0.07     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.08  -0.09   0.00     0.00   0.00   0.00
     4   1     0.01   0.00   0.00     0.39   0.27  -0.17     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.25   0.29   0.32     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.31   0.37  -0.10     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
     8   1    -0.02   0.01  -0.03     0.12  -0.24   0.37     0.00   0.00  -0.01
     9   1     0.00   0.00   0.00     0.03   0.01  -0.02     0.01  -0.01   0.00
    10   1     0.00   0.00   0.00     0.05  -0.04   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.01   0.03  -0.02     0.00   0.00   0.00
    12   1     0.00  -0.01   0.01    -0.01  -0.04   0.03     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    14   1     0.01   0.01  -0.05     0.00   0.00   0.00    -0.28  -0.37   0.22
    15   6     0.03  -0.01  -0.01     0.00   0.00   0.00     0.07   0.01  -0.09
    16   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    17   1     0.27   0.04   0.18     0.00   0.00   0.00    -0.11  -0.02  -0.05
    18   1    -0.06  -0.02   0.04     0.00   0.00   0.00    -0.32   0.12   0.40
    19   1     0.00   0.02   0.03     0.00   0.00   0.00    -0.21   0.05   0.41
    20   6    -0.06  -0.12  -0.11     0.00   0.00   0.00    -0.04  -0.06  -0.08
    21   1    -0.40  -0.09  -0.05    -0.01   0.00   0.00     0.13   0.05   0.03
    22   7     0.00   0.06  -0.04     0.00   0.00   0.00     0.00  -0.02   0.01
    23   6    -0.08  -0.06   0.06     0.00   0.00   0.00     0.01   0.06   0.05
    24   1    -0.03  -0.12  -0.11     0.00   0.00   0.00    -0.03  -0.08  -0.10
    25   8     0.05   0.07   0.06     0.00   0.00   0.00     0.03   0.03   0.03
    26   1     0.66   0.39   0.18     0.00   0.00   0.00    -0.19  -0.24  -0.26
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1499.4547              1502.5725              1547.6164
 Red. masses --      1.5891                 1.6744                 1.0825
 Frc consts  --      2.1050                 2.2272                 1.5276
 IR Inten    --     64.8327                94.9207                20.7525
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.11  -0.10     0.00  -0.01   0.01     0.01  -0.03   0.03
     2   6     0.02  -0.06   0.09     0.00   0.00  -0.01     0.02   0.02  -0.04
     3   6    -0.08  -0.04  -0.06     0.01   0.00   0.01     0.03  -0.02  -0.03
     4   1     0.49   0.01   0.27    -0.05   0.00  -0.03     0.38   0.01   0.20
     5   1     0.24   0.10   0.17    -0.02  -0.01  -0.02    -0.50   0.15  -0.22
     6   1     0.08   0.47   0.20    -0.01  -0.05  -0.02    -0.35   0.09   0.56
     7   7     0.01  -0.01  -0.02     0.00   0.00   0.00    -0.01   0.00   0.01
     8   1    -0.15   0.25  -0.40     0.02  -0.02   0.04    -0.04  -0.13   0.09
     9   1    -0.06  -0.04   0.05     0.02   0.00   0.00     0.01   0.05  -0.05
    10   1    -0.05   0.06   0.04     0.00   0.00   0.00     0.03  -0.05  -0.04
    11   8     0.03  -0.05   0.04     0.00   0.01   0.00    -0.01   0.01  -0.01
    12   1     0.01   0.00  -0.03     0.00   0.00   0.01     0.00  -0.01   0.01
    13   8    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02   0.02  -0.01     0.22   0.16  -0.10     0.00  -0.01   0.01
    15   6    -0.01  -0.01   0.00    -0.08  -0.07   0.04     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00    -0.10  -0.03  -0.01     0.00   0.00   0.00
    18   1     0.06   0.02   0.00     0.58   0.19  -0.01     0.01   0.01   0.02
    19   1     0.01   0.04  -0.04     0.05   0.37  -0.38     0.00   0.01  -0.01
    20   6    -0.01  -0.01  -0.01    -0.06  -0.11  -0.11     0.00   0.00   0.00
    21   1     0.02   0.01   0.00     0.06   0.05   0.04     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    23   6     0.00   0.01   0.00     0.04   0.08   0.05     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01  -0.03  -0.04     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.04   0.05   0.04     0.00   0.00   0.00
    26   1    -0.03  -0.03  -0.02    -0.23  -0.25  -0.23     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1550.0233              1553.8866              1558.7015
 Red. masses --      1.1537                 1.1006                 1.0631
 Frc consts  --      1.6331                 1.5658                 1.5218
 IR Inten    --     76.2095                55.2147                24.0262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.03  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.04   0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02  -0.03   0.02     0.00   0.00   0.00
     4   1    -0.01   0.00  -0.01     0.08   0.39  -0.51     0.00   0.00   0.00
     5   1     0.02   0.00   0.01    -0.21   0.55   0.15     0.00   0.00   0.00
     6   1     0.01   0.00  -0.02    -0.16  -0.37  -0.06     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.06   0.08  -0.15     0.00   0.00   0.00
     9   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.04   0.02  -0.01     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.01   0.03  -0.01     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.07  -0.38   0.38     0.00   0.00   0.00     0.59  -0.04   0.23
    15   6    -0.02  -0.02  -0.03     0.00   0.00   0.00    -0.03   0.03  -0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.02   0.01     0.00   0.00   0.00    -0.06  -0.01  -0.01
    18   1     0.22   0.39   0.51     0.00   0.00   0.00    -0.35  -0.01   0.18
    19   1     0.04   0.32  -0.28     0.00   0.00   0.00     0.27  -0.50  -0.29
    20   6     0.03   0.04   0.04     0.00   0.00   0.00    -0.01  -0.02  -0.02
    21   1    -0.04  -0.03  -0.02     0.00   0.00   0.00     0.03   0.02   0.02
    22   7     0.00   0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    23   6    -0.02  -0.05  -0.05     0.00   0.00   0.00    -0.02   0.03   0.02
    24   1     0.01   0.04   0.03     0.00   0.00   0.00     0.03   0.02   0.04
    25   8    -0.02  -0.02  -0.02     0.00   0.00   0.00     0.01   0.01   0.01
    26   1     0.10   0.13   0.14     0.00   0.00   0.00     0.01  -0.04  -0.12
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1714.1443              1716.7485              1818.6427
 Red. masses --      1.0873                 1.0926                 8.5939
 Frc consts  --      1.8823                 1.8973                16.7470
 IR Inten    --     75.3881               104.0920               951.7688
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.12  -0.04  -0.06
     2   6     0.01   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01   0.02  -0.01     0.00   0.00   0.00     0.01   0.01  -0.01
     5   1    -0.04   0.01  -0.02    -0.01   0.00   0.00     0.00   0.01   0.01
     6   1    -0.03  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.03   0.03  -0.06     0.00   0.00  -0.01     0.01   0.00   0.00
     8   1     0.00  -0.05   0.03     0.00  -0.01   0.00    -0.01  -0.02   0.04
     9   1    -0.04  -0.53   0.46    -0.01  -0.07   0.06    -0.04   0.00   0.02
    10   1     0.36   0.20   0.55     0.05   0.03   0.07     0.00   0.01   0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    12   1     0.00   0.01  -0.01     0.00   0.00   0.00    -0.02   0.07  -0.08
    13   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.07   0.02   0.04
    14   1     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.01   0.03  -0.02
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.02   0.00   0.01    -0.37   0.03   0.13
    17   1    -0.03   0.02  -0.08     0.27  -0.17   0.62    -0.15   0.02  -0.18
    18   1     0.00   0.00   0.00    -0.02   0.00   0.00     0.02  -0.01  -0.02
    19   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.02   0.01   0.03
    20   6    -0.01   0.00   0.00     0.02   0.00   0.00     0.63  -0.04  -0.21
    21   1    -0.02  -0.08  -0.04     0.12   0.60   0.33    -0.04  -0.15  -0.08
    22   7     0.00   0.00   0.01    -0.03  -0.03  -0.06     0.01   0.00   0.01
    23   6     0.00   0.00   0.00     0.01   0.00  -0.02    -0.05   0.03   0.05
    24   1     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.19  -0.35  -0.32
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01   0.03
    26   1     0.01   0.00   0.00    -0.03  -0.01   0.00     0.00   0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1850.4527              3151.3965              3154.0343
 Red. masses --      8.9260                 1.0368                 1.0351
 Frc consts  --     18.0079                 6.0666                 6.0671
 IR Inten    --    401.1365                11.5024                 9.7575
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.59  -0.20  -0.27     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.03   0.03   0.01
     4   1     0.04   0.03  -0.02     0.00   0.00   0.00     0.23  -0.44  -0.32
     5   1     0.02   0.05   0.05     0.00   0.00   0.00    -0.25  -0.21   0.50
     6   1    -0.02  -0.02  -0.01     0.00   0.00   0.00    -0.37   0.26  -0.28
     7   7     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.08  -0.11   0.13     0.00   0.00   0.00    -0.01   0.02   0.01
     9   1     0.01   0.08  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.13   0.01  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.05   0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.11   0.33  -0.34     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.35   0.11   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.09  -0.35  -0.33     0.00   0.00   0.00
    15   6     0.00   0.00   0.00    -0.03  -0.02   0.03     0.00   0.00   0.00
    16   8     0.08   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.22   0.51  -0.29     0.00   0.00   0.00
    19   1     0.00   0.00  -0.01     0.52   0.13   0.29     0.00   0.00   0.00
    20   6    -0.13   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.02   0.05   0.03     0.00   0.00  -0.01     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.01  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    24   1     0.04   0.07   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.03  -0.05   0.03     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3167.7948              3180.4500              3228.4363
 Red. masses --      1.0847                 1.0869                 1.1034
 Frc consts  --      6.4133                 6.4776                 6.7758
 IR Inten    --      4.6570                10.7090                20.2096
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.03  -0.06  -0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.03  -0.06  -0.04     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.03   0.03  -0.06     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.04  -0.03   0.03     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.38   0.71   0.57     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01  -0.05  -0.05     0.00   0.00   0.00    -0.08   0.24   0.22
    15   6    -0.01   0.01   0.00     0.00   0.00   0.00    -0.06   0.00  -0.07
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.02  -0.04   0.02     0.00   0.00   0.00     0.17  -0.43   0.23
    19   1     0.09   0.02   0.05     0.00   0.00   0.00     0.67   0.17   0.36
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.03  -0.06   0.04     0.00   0.00   0.00     0.00   0.01   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.40   0.76  -0.48     0.00   0.00   0.00     0.03  -0.06   0.04
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3237.8597              3241.5068              3244.2821
 Red. masses --      1.1044                 1.1045                 1.1051
 Frc consts  --      6.8219                 6.8375                 6.8530
 IR Inten    --     10.7632                 7.9534                11.3019
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
     3   6     0.01   0.02  -0.09     0.00   0.00   0.00     0.06  -0.07  -0.01
     4   1    -0.12   0.24   0.16     0.00   0.00   0.00    -0.27   0.55   0.40
     5   1    -0.34  -0.28   0.64     0.00   0.00   0.00    -0.05  -0.06   0.12
     6   1     0.38  -0.25   0.27     0.00   0.00   0.00    -0.45   0.31  -0.35
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.02   0.04   0.04     0.00   0.00   0.00    -0.04   0.08   0.06
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.16   0.56   0.55     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.03  -0.09  -0.03     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.20   0.47  -0.28     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.05   0.00   0.02     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.03   0.06  -0.04     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3604.5977              3613.5080              3686.5166
 Red. masses --      1.0553                 1.0534                 1.0933
 Frc consts  --      8.0783                 8.1037                 8.7543
 IR Inten    --     50.0497                48.2584                69.6399
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.01   0.00  -0.06    -0.04  -0.07   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     9   1     0.01   0.01   0.01     0.32   0.48   0.52     0.24   0.38   0.43
    10   1    -0.01  -0.01   0.01    -0.25  -0.50   0.29     0.31   0.60  -0.39
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06   0.48   0.12     0.00  -0.01   0.00     0.00  -0.03  -0.01
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.15  -0.46   0.71     0.00   0.01  -0.02     0.00  -0.01   0.01
    22   7    -0.01   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3687.8469              3936.0678              3938.6398
 Red. masses --      1.0914                 1.0673                 1.0671
 Frc consts  --      8.7452                 9.7420                 9.7536
 IR Inten    --     90.1987               234.2606               235.2553
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.05   0.02   0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.84  -0.28  -0.47    -0.03   0.01   0.01
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.11   0.83   0.24     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.08   0.25  -0.42     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.01  -0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.03   0.00  -0.01     0.93  -0.09  -0.36
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.02
    26   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2457.285705080.925256146.10463
           X            0.99963  -0.00843  -0.02578
           Y            0.00857   0.99995   0.00553
           Z            0.02573  -0.00575   0.99965
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03525     0.01705     0.01409
 Rotational constants (GHZ):           0.73445     0.35520     0.29364
 Zero-point vibrational energy     611943.1 (Joules/Mol)
                                  146.25792 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     45.64    61.09    83.30    95.02   142.54
          (Kelvin)            170.76   176.11   193.18   199.84   252.81
                              286.95   323.35   340.87   345.56   378.34
                              421.34   446.32   455.82   554.79   558.12
                              673.41   745.02   783.81   789.23   803.88
                              813.72   914.47   966.20   990.97  1035.69
                             1127.16  1138.09  1241.66  1244.55  1398.79
                             1411.26  1548.41  1552.70  1593.98  1597.59
                             1706.74  1708.33  1733.19  1770.83  1805.72
                             1815.98  1882.56  1910.75  1977.99  1978.61
                             2047.27  2065.48  2124.75  2133.17  2157.38
                             2161.86  2226.67  2230.13  2235.69  2242.62
                             2466.27  2470.02  2616.62  2662.39  4534.15
                             4537.95  4557.74  4575.95  4644.99  4658.55
                             4663.80  4667.79  5186.21  5199.03  5304.07
                             5305.98  5663.12  5666.82
 
 Zero-point correction=                           0.233077 (Hartree/Particle)
 Thermal correction to Energy=                    0.250110
 Thermal correction to Enthalpy=                  0.251054
 Thermal correction to Gibbs Free Energy=         0.186329
 Sum of electronic and zero-point Energies=          -2747.356688
 Sum of electronic and thermal Energies=             -2747.339655
 Sum of electronic and thermal Enthalpies=           -2747.338711
 Sum of electronic and thermal Free Energies=        -2747.403436
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.946             59.780            136.226
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.706
 Vibrational            155.169             53.818             59.398
 Vibration     1          0.594              1.983              5.719
 Vibration     2          0.595              1.980              5.141
 Vibration     3          0.596              1.974              4.528
 Vibration     4          0.597              1.970              4.268
 Vibration     5          0.604              1.950              3.473
 Vibration     6          0.609              1.934              3.122
 Vibration     7          0.610              1.930              3.062
 Vibration     8          0.613              1.919              2.884
 Vibration     9          0.615              1.914              2.819
 Vibration    10          0.628              1.872              2.374
 Vibration    11          0.638              1.841              2.138
 Vibration    12          0.649              1.803              1.921
 Vibration    13          0.656              1.784              1.826
 Vibration    14          0.657              1.779              1.802
 Vibration    15          0.670              1.741              1.642
 Vibration    16          0.688              1.687              1.457
 Vibration    17          0.699              1.654              1.361
 Vibration    18          0.704              1.642              1.327
 Vibration    19          0.754              1.501              1.017
 Vibration    20          0.756              1.496              1.008
 Vibration    21          0.825              1.321              0.743
 Vibration    22          0.873              1.211              0.615
 Vibration    23          0.900              1.151              0.555
 Vibration    24          0.904              1.143              0.547
 Vibration    25          0.914              1.121              0.526
 Vibration    26          0.921              1.106              0.513
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.197213D-85        -85.705064       -197.343202
 Total V=0       0.318133D+22         21.502609         49.511586
 Vib (Bot)       0.174484-100       -100.758244       -232.004430
 Vib (Bot)    1  0.652608D+01          0.814652          1.875806
 Vib (Bot)    2  0.487212D+01          0.687718          1.583530
 Vib (Bot)    3  0.356783D+01          0.552404          1.271957
 Vib (Bot)    4  0.312451D+01          0.494781          1.139276
 Vib (Bot)    5  0.207191D+01          0.316370          0.728470
 Vib (Bot)    6  0.172243D+01          0.236141          0.543736
 Vib (Bot)    7  0.166862D+01          0.222357          0.511997
 Vib (Bot)    8  0.151673D+01          0.180908          0.416556
 Vib (Bot)    9  0.146436D+01          0.165649          0.381421
 Vib (Bot)   10  0.114475D+01          0.058709          0.135182
 Vib (Bot)   11  0.999991D+00         -0.000004         -0.000009
 Vib (Bot)   12  0.878376D+00         -0.056320         -0.129681
 Vib (Bot)   13  0.828801D+00         -0.081550         -0.187775
 Vib (Bot)   14  0.816329D+00         -0.088135         -0.202938
 Vib (Bot)   15  0.737567D+00         -0.132198         -0.304398
 Vib (Bot)   16  0.652007D+00         -0.185748         -0.427700
 Vib (Bot)   17  0.609493D+00         -0.215031         -0.495128
 Vib (Bot)   18  0.594481D+00         -0.225862         -0.520066
 Vib (Bot)   19  0.467049D+00         -0.330638         -0.761322
 Vib (Bot)   20  0.463503D+00         -0.333948         -0.768943
 Vib (Bot)   21  0.360973D+00         -0.442526         -1.018953
 Vib (Bot)   22  0.312342D+00         -0.505369         -1.163656
 Vib (Bot)   23  0.289513D+00         -0.538332         -1.239556
 Vib (Bot)   24  0.286492D+00         -0.542888         -1.250046
 Vib (Bot)   25  0.278519D+00         -0.555145         -1.278269
 Vib (Bot)   26  0.273319D+00         -0.563330         -1.297115
 Vib (V=0)       0.281468D+07          6.449429         14.850359
 Vib (V=0)    1  0.704521D+01          0.847894          1.952347
 Vib (V=0)    2  0.539771D+01          0.732210          1.685975
 Vib (V=0)    3  0.410269D+01          0.613069          1.411644
 Vib (V=0)    4  0.366426D+01          0.563986          1.298627
 Vib (V=0)    5  0.263139D+01          0.420184          0.967510
 Vib (V=0)    6  0.229353D+01          0.360505          0.830094
 Vib (V=0)    7  0.224192D+01          0.350621          0.807334
 Vib (V=0)    8  0.209702D+01          0.321602          0.740516
 Vib (V=0)    9  0.204737D+01          0.311197          0.716558
 Vib (V=0)   10  0.174918D+01          0.242834          0.559145
 Vib (V=0)   11  0.161803D+01          0.208986          0.481207
 Vib (V=0)   12  0.151071D+01          0.179182          0.412583
 Vib (V=0)   13  0.146794D+01          0.166709          0.383861
 Vib (V=0)   14  0.145728D+01          0.163544          0.376575
 Vib (V=0)   15  0.139107D+01          0.143349          0.330073
 Vib (V=0)   16  0.132165D+01          0.121117          0.278883
 Vib (V=0)   17  0.128834D+01          0.110031          0.253355
 Vib (V=0)   18  0.127679D+01          0.106121          0.244352
 Vib (V=0)   19  0.118420D+01          0.073426          0.169070
 Vib (V=0)   20  0.118179D+01          0.072540          0.167029
 Vib (V=0)   21  0.111669D+01          0.047931          0.110365
 Vib (V=0)   22  0.108954D+01          0.037243          0.085756
 Vib (V=0)   23  0.107777D+01          0.032526          0.074894
 Vib (V=0)   24  0.107626D+01          0.031918          0.073494
 Vib (V=0)   25  0.107234D+01          0.030332          0.069843
 Vib (V=0)   26  0.106983D+01          0.029314          0.067497
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.313578D+07          6.496346         14.958389
 
                                                        Ala_RS_Trans_Neu_CuCl
                                                             IR Spectrum
 
     33      3333       33333333                                    1111111111111111111111111111                                     
     99      6666       22221111                                    88775555544444333322221111009988777666555554333322222111111      
     33      8810       44328655                                    5111555409873277206530881077876698287365441688119643297332196543 
     96      8745       42880841                                    0974940839376355882515760896125313092669958886703307596942996822 
 
     XX      XXXX       XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX      X                                                      XXXX  X X X XXXX  XXXXXXX          X  XXX       X                
     XX                                                             XX          X  X  XX  XX              XX                         
     XX                                                             XX          X  X      X                                          
     XX                                                             XX          X  X                                                 
                                                                    XX             X                                                 
                                                                    XX             X                                                 
                                                                    XX             X                                                 
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004797    0.000007255    0.000005213
      2        6          -0.000001602    0.000008782    0.000005749
      3        6          -0.000000897    0.000011909    0.000005222
      4        1          -0.000001706    0.000008561    0.000004039
      5        1          -0.000004499    0.000013618    0.000004937
      6        1           0.000001006    0.000013795    0.000006912
      7        7          -0.000004078    0.000005918    0.000002097
      8        1          -0.000001036    0.000010803    0.000004128
      9        1          -0.000005292    0.000007055    0.000000590
     10        1          -0.000007320    0.000007375    0.000000820
     11        8           0.000007104    0.000008234    0.000006515
     12        1           0.000006700    0.000010516    0.000010294
     13        8           0.000004239    0.000003299    0.000003860
     14        1           0.000004164   -0.000014486   -0.000005476
     15        6           0.000004607   -0.000013594   -0.000004073
     16        8          -0.000002995   -0.000000983   -0.000002019
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 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014735 RMS     0.000006506
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul  1 17:28:19 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
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 SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR

                          -- PASTEUR
 Job cpu time:       4 days  3 hours 41 minutes 16.5 seconds.
 File lengths (MBytes):  RWF=   1197 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul  1 17:28:19 2021.
